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| CAS No.: | 80225-53-2 |
|---|---|
| Name: | Rosmanol |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C20H26O5 |
| Molecular Weight: | 346.423 |
| Synonyms: | 2H-10,4a-(Epoxymethano)phenanthren-12-one,1,3,4,9,10,10a-hexahydro-5,6,9-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-,[4aR-(4aa,9b,10a,10ab)]-;Rosmanol; |
| Density: | 1.33 |
| Melting Point: | 212-213 °C(Solv: ethyl ether (60-29-7)) |
| Boiling Point: | 574.186 °C at 760 mmHg |
| Flash Point: | 205.663 °C |
| PSA: | 86.99000 |
| LogP: | 3.25770 |
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Specification
The CAS register number of 2H-10,4a-(Epoxymethano)phenanthren-12-one,1,3,4,9,10,10a-hexahydro-5,6,9-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-,(4aR,9S,10S,10aS)- is 80225-53-2. It also can be called as [4aR-(4aa,9b,10a,10ab)]-1,3,4,9,10,10a-Hexahydro-5,6,9-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-2H-10,4a-(epoxymethano)phenanthren-12-one and the systematic name about this chemical is (6β,7α)-7,11,12-trihydroxy-6,20-epoxyabieta-8(14),9(11),12-trien-20-one. The molecular formula about this chemical is C20H26O5 and molecular weight is 346.42.
Physical properties about 2H-10,4a-(Epoxymethano)phenanthren-12-one,1,3,4,9,10,10a-hexahydro-5,6,9-trihydroxy-1,1-dimethyl-7-(1-methylethyl)-,(4aR,9S,10S,10aS)- are: (1)ACD/LogP: 1.88; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 37; (5)ACD/BCF (pH 7.4): 36; (6)ACD/KOC (pH 5.5): 462; (7)ACD/KOC (pH 7.4): 452; (8)#H bond acceptors: 5; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 86.99Å2; (12)Index of Refraction: 1.625; (13)Molar Refractivity: 91.814 cm3; (14)Molar Volume: 259.582 cm3; (15)Polarizability: 36.398x10-24cm3; (16)Surface Tension: 62.514 dyne/cm; (17)Enthalpy of Vaporization: 90.502 kJ/mol; (18)Boiling Point: 574.186 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)c1cc3c(c(O)c1O)[C@]24CCC[C@@](C)(C)[C@@H]4[C@H](OC2=O)[C@H]3O
(2)InChI: InChI=1/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3/t14-,16+,17-,20-/m0/s1
(3)InChIKey: LCAZOMIGFDQMNC-FORWCCJIBE
(4)Std. InChI: InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3/t14-,16+,17-,20-/m0/s1
(5)Std. InChIKey: LCAZOMIGFDQMNC-FORWCCJISA-N