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| CAS No.: | 2322-77-2 |
|---|---|
| Name: | Methoxydienone |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C20H28O2 |
| Molecular Weight: | 300.441 |
| Synonyms: | METHOXYDIENONE;13-beta-Ethyl-3-methoxygona-2,5(10)-dien-17-one;(8r,9s,13s,14s)-13-ethyl-3-methoxy-4,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-one;13-Ethyl-3-methoxy-gona-2,5(10;D(-)-18-METHYL-3-METHOXY-ESTRA-2,5(10)-DIEN-17-ONE;METHOXYDIENONE(13-BETA-ETHYL-3-METHOXYGONA-2,5(10)-DIEN-17-ONE);18-Methylestra-2,5(10)-dien-3-ol-17-one-3-methy ether;3-Methoxy-18-methylestra-2,5(10)-dien-17-one |
| EINECS: | 219-034-4 |
| Density: | 1.09 g/cm3 |
| Melting Point: | ≥170oC |
| Boiling Point: | 448 °C at 760 mmHg |
| Flash Point: | 188.8 °C |
| Solubility: | 270μg/L at 20℃ |
| Appearance: | White to Off-White Crystalline Powder |
| PSA: | 26.30000 |
| LogP: | 4.80260 |
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- 14507-49-4
D-13β-ethyl-17β-hydroxy-3-methoxy-gona-2,5(10)-diene
- 2322-77-2
13β-ethyl-3-methoxygona-2,5(10)-diene-17-one
| Conditions | Yield |
|---|---|
| With sulfur trioxide pyridine complex In dimethyl sulfoxide; triethylamine Ambient temperature; | 85% |
| With molecular sieve; aluminum isopropoxide; butanone In benzene for 12h; Heating; | 84% |
| 83% |
- 7443-72-3
18-methyl-3-methoxy-1,3,5(10),8-estratetraen-17β-ol
- 2322-77-2
13β-ethyl-3-methoxygona-2,5(10)-diene-17-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 75 percent / NH3 liq., Li / propan-2-ol; tetrahydrofuran / -45 °C 2: 85 percent / Py*SO3 / dimethylsulfoxide; triethylamine / Ambient temperature View Scheme | |
| Multi-step reaction with 2 steps 1: (i) LiNH2, liq. NH3, PhNH2, THF, (ii) AcOH, EtOH 2: Al(OiPr)3 / butan-2-one; benzene / Heating View Scheme | |
| Multi-step reaction with 3 steps 1: ammonium chloride; ammonia / tetrahydrofuran; water; aniline 2: ammonia; lithium / tetrahydrofuran; ethanol; water View Scheme | |
| Multi-step reaction with 3 steps 1: ammonium chloride; ammonia / tetrahydrofuran; water; aniline 2: ammonia; lithium / tetrahydrofuran; ethanol; water 3: water; cyclohexanone; toluene View Scheme |
- 75863-25-1
2-Trimethylsilyl-1-(4-methoxy-2-methylphenyl)-2-propen-1-on
- 2322-77-2
13β-ethyl-3-methoxygona-2,5(10)-diene-17-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 1.) 80 percent NaH; 2.) 10 percent H2SO4 / 1.) DME, parrafin oil, 3.5 h, reflux; Et2O, -20 deg C, 30 min; 2.) MeOH, 24 h 3: 84 percent / mol. sieve, 2-butanone, aluminium isopropylate / benzene / 12 h / Heating View Scheme |
- 2322-77-2
13β-ethyl-3-methoxygona-2,5(10)-diene-17-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 1.) 80 percent NaH; 2.) 10 percent H2SO4 / 1.) DME, parrafin oil, 3.5 h, reflux; Et2O, -20 deg C, 30 min; 2.) MeOH, 24 h 3: 84 percent / mol. sieve, 2-butanone, aluminium isopropylate / benzene / 12 h / Heating View Scheme |
- 101025-85-8
13-Ethyl-3-methoxy-6,7:8,9-disecogona-1,3,5(10),7-tetraen-9,17-dion
- 2322-77-2
13β-ethyl-3-methoxygona-2,5(10)-diene-17-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 2: 84 percent / mol. sieve, 2-butanone, aluminium isopropylate / benzene / 12 h / Heating View Scheme |
- 2911-81-1, 5941-86-6, 85760-97-0
13β-Aethyl-3-methoxy-gonapentaen-(1.3.5(10).8.14)-ol-(17β)-acetat
- 2322-77-2
13β-ethyl-3-methoxygona-2,5(10)-diene-17-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: H2 / Pd-CaCO3 / benzene; tetrahydrofuran 2: KOH / methanol 3: (i) LiNH2, liq. NH3, PhNH2, THF, (ii) AcOH, EtOH 4: Al(OiPr)3 / butan-2-one; benzene / Heating View Scheme |
- 14507-47-2
13β-ethyl-3-methoxygona-1,3,5(10)8-tetraen-17β-yl acetate
- 2322-77-2
13β-ethyl-3-methoxygona-2,5(10)-diene-17-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: KOH / methanol 2: (i) LiNH2, liq. NH3, PhNH2, THF, (ii) AcOH, EtOH 3: Al(OiPr)3 / butan-2-one; benzene / Heating View Scheme |
- 14507-49-4
D-13β-ethyl-17β-hydroxy-3-methoxy-gona-2,5(10)-diene
- 555-31-7
aluminum isopropoxide
- 7757-82-6
sodium sulfate
- 2322-77-2
13β-ethyl-3-methoxygona-2,5(10)-diene-17-one
| Conditions | Yield |
|---|---|
| In water; cyclohexanone; toluene | |
| In water; cyclohexanone; toluene |
- 3625-82-9
(+)-17β-hydroxy-13β-ethyl-3-methoxygona-1,3,5(10)-triene
- 2322-77-2
13β-ethyl-3-methoxygona-2,5(10)-diene-17-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: ammonia; lithium / tetrahydrofuran; ethanol; water View Scheme | |
| Multi-step reaction with 2 steps 1: ammonia; lithium / tetrahydrofuran; ethanol; water 2: water; cyclohexanone; toluene View Scheme |
| Conditions | Yield |
|---|---|
| With oxalic acid; silica gel In methanol; dichloromethane; water for 0.25h; Ambient temperature; | 92% |
| With oxalic acid In dichloromethane; water for 0.333333h; Ambient temperature; | 87% |
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Specification
The Gona-2,5(10)-dien-17-one,13-ethyl-3-methoxy-, with the cas registry number 2322-77-2, has the IUPAC name of (8R,9S,13S,14S)-13-ethyl-3-methoxy-4,6,7,8,9,11,12,14,15,
16-decahydro-1H-cyclopenta[a]phenanthren-17-one. This is a kind of crystal compound and is usually used as the intermediate of 18-methylnorethindrone and ethyl norgestrienonum.
The physical properties of this chemical are as follows: (1)ACD/LogP: 4.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.31; (4)ACD/LogD (pH 7.4): 4.31; (5)ACD/BCF (pH 5.5): 1119.35; (6)ACD/BCF (pH 7.4): 1119.35; (7)ACD/KOC (pH 5.5): 5297.24; (8)ACD/KOC (pH 7.4): 5297.24; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 87.41 cm3; (15)Molar Volume: 273.9 cm3; (16)Polarizability: 34.65 ×10-24 cm3; (17)Surface Tension: 40.9 dyne/cm; (18)Density: 1.09 g/cm3; (19)Flash Point: 188.8 °C; (20)Enthalpy of Vaporization: 70.65 kJ/mol; (21)Boiling Point: 448 °C at 760 mmHg; (22)Vapour Pressure: 3.21E-08 mmHg at 25°C; (23)Exact Mass: 300.20893; (24)MonoIsotopic Mass: 300.20893; (25)Topological Polar Surface Area: 26.3; (26)Heavy Atom Count: 22; (27)Formal Charge: 0; (28)Complexity: 556.
The production method is as below: Firstly, deoxidate 3-methoxy-18-methyl-1,3,5 (10) and 8-estragonatetren-17-one with potassium borohydrate to produce 3-methoxy-18-methyl2,5(10)estragonadien-17-ol; Secondly oxidate it with cyclohexanone-isopropanol aluminium, and then you could obtain this chemical.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCC12CCC3C(C1CCC2=O)CCC4=C3CC=C(C4)OC
(2)Isomeric SMILES: CC[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3CC=C(C4)OC
(3)InChI: InChI=1S/C20H28O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18
(20)8-9-19(20)21/h5,16-18H,3-4,6-12H2,1-2H3/t16-,17-,18+,20+/m1/s1
(4)InChIKey: PQMRKLSVUBRLLQ-XSYGEPLQSA-N