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| CAS No.: | 76-78-8 |
|---|---|
| Name: | QUASSIN |
| Molecular Structure: | |
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| Formula: | C22H28O6 |
| Molecular Weight: | 388.461 |
| Synonyms: | Phenanthro[10,1-bc]pyran-1,5,11(4H)-trione,3ab,6ab,7,7aa,8,11a,11ba,11c-octahydro-2,10-dimethoxy-3,8a,11ab,11cb-tetramethyl- (8CI);Quassin (6CI,7CI);(+)-Quassin;NSC 36342;NigakilactoneD;Quassine; |
| EINECS: | 200-985-9 |
| Density: | 1.23 g/cm3 |
| Melting Point: | 200 - 222oC |
| Boiling Point: | 586.3 °C at 760 mmHg |
| Flash Point: | 255.4 °C |
| PSA: | 78.90000 |
| LogP: | 2.81900 |
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- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 139276-56-5
2,12-Dimethoxy-2,12-picradiene-1,11,16-trione 16-(ethylene ketal)
- 76-78-8
quassin
| Conditions | Yield |
|---|---|
| With 2,3-dicyano-5,6-dichloro-p-benzoquinone In acetone at 25℃; for 0.75h; | 82% |
- 76-78-8
quassin
| Conditions | Yield |
|---|---|
| With 2,3-dicyano-5,6-dichloro-p-benzoquinone In acetone at 25℃; for 0.75h; | 75% |
| Conditions | Yield |
|---|---|
| With chromium(VI) oxide 1.)acetone, room temp.; 2.)ether; Yield given. Multistep reaction; |
- 139276-59-8
2,12-Dimethoxy-1β-hydroxy-2,12-picradiene-11,16-dione
- 76-78-8
quassin
| Conditions | Yield |
|---|---|
| With oxalyl dichloride; dimethyl sulfoxide; triethylamine 1.) CH2Cl2, -78 deg C, 1 h, 2.) -78 to 25 deg C, 1 h; Yield given. Multistep reaction; |
| Conditions | Yield |
|---|---|
| 1.7 mg | |
| In diethyl ether | 1.7 mg |
- 26121-57-3
2,3-didehydropicrasin B
- 76-78-8
quassin
| Conditions | Yield |
|---|---|
| With sodium hydride; methyl iodide |
- 88980-56-7
β-Neoquassin
- 76-78-8
quassin
| Conditions | Yield |
|---|---|
| With silver carbonate In benzene Heating; |
- 76-78-8
quassin
| Conditions | Yield |
|---|---|
| With sodium dichromate; water; acetic acid | |
| With potassium dichromate; acetic acid |
- 76-78-8
quassin
| Conditions | Yield |
|---|---|
| With silver carbonate In benzene for 2.5h; Oxidation; Heating; | 3.8 mg |
- 89498-93-1
2,12,16β-trimethoxypicrasa-2,12-diene-1,11-dione
- 76-78-8
quassin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: AcOH / H2O / 0.42 h / Heating 2: 3.8 mg / Ag2CO3 on Celite / benzene / 2.5 h / Heating View Scheme | |
| Multi-step reaction with 2 steps 1: CH3CO2H / H2O / Heating 2: Ag2CO3 on Celite / benzene / Heating View Scheme |
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Specification
The Picrasa-2,12-diene-1,11,16-trione,2,12-dimethoxy-, with the CAS registry number 76-78-8 and EINECS registry number 200-985-9, has the systematic name of 2,12-dimethoxypicrasa-2,12-diene-1,11,16-trione. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C22H28O6.
The characteristics of Picrasa-2,12-diene-1,11,16-trione,2,12-dimethoxy- are as followings: (1)ACD/LogP: 2.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.22; (4)ACD/LogD (pH 7.4): 2.22; (5)ACD/BCF (pH 5.5): 28.67; (6)ACD/BCF (pH 7.4): 28.67; (7)ACD/KOC (pH 5.5): 384.45; (8)ACD/KOC (pH 7.4): 384.45; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 78.9 Å2; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 100.35 cm3; (15)Molar Volume: 313.7 cm3; (16)Polarizability: 39.78×10-24cm3; (17)Surface Tension: 45.7 dyne/cm; (18)Density: 1.23 g/cm3; (19)Flash Point: 255.4 °C; (20)Enthalpy of Vaporization: 87.56 kJ/mol; (21)Boiling Point: 586.3 °C at 760 mmHg; (22)Vapour Pressure: 9.98E-14 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1C(\OC)=C/[C@@H](C)[C@H]4[C@]1([C@H]3C(=O)C(\OC)=C(/[C@@H]2CC(=O)O[C@@H]([C@@]23C)C4)C)C
(2)InChI: InChI=1/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1
(3)InChIKey: IOSXSVZRTUWBHC-LBTVDEKVBB