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| CAS No.: | 67314-98-1 |
|---|---|
| Name: | (7aS,12aS)-3,3-Dimethyl-3H,7H-benzofuro[3,2-c]pyrano[3,2-g][1]benzopyran-7a,10(12aH)-diol |
| Molecular Structure: | |
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| Formula: | C20H18O5 |
| Molecular Weight: | 338.3539 |
| Synonyms: | (-)-Glyceollin II;3H,7H-Benzofuro[3,2-c]pyrano[3,2-g][1]- benzopyran-7a,10(12aH)-diol,3,3-dimethyl-,(7aS-cis)-; |
| Density: | 1.397g/cm3 |
| Boiling Point: | 519.9 °C at 760 mmHg |
| Flash Point: | 268.2 °C |
| PSA: | 68.15000 |
| LogP: | 3.29010 |
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Specification
The Glyceollin II, with CAS registry number 67314-98-1, has the systematic name of (7aS,12aS)-3,3-dimethyl-3H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromene-7a,10(12aH)-diol. Besides this, it is also called (-)-Glyceollin II. And the chemical formula of this chemical is C20H18O5.
Physical properties of Glyceollin II: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.17; (4)ACD/LogD (pH 7.4): 3.17; (5)ACD/BCF (pH 5.5): 151.83; (6)ACD/BCF (pH 7.4): 150.43; (7)ACD/KOC (pH 5.5): 1267.66; (8)ACD/KOC (pH 7.4): 1256; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.15 Å2; (13)Index of Refraction: 1.669; (14)Molar Refractivity: 90.35 cm3; (15)Molar Volume: 242.1 cm3; (16)Polarizability: 35.82×10-24cm3; (17)Surface Tension: 67.8 dyne/cm; (18)Density: 1.397 g/cm3; (19)Flash Point: 268.2 °C; (20)Enthalpy of Vaporization: 83.46 kJ/mol; (21)Boiling Point: 519.9 °C at 760 mmHg; (22)Vapour Pressure: 1.24E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O5c2cc1OC(/C=C\c1cc2[C@@H]4Oc3cc(O)ccc3[C@]4(O)C5)(C)C
(2)InChI: InChI=1/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1
(3)InChIKey: DDJVLBCETGUEBO-AZUAARDMBV
(4)Std. InChI: InChI=1S/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1
(5)Std. InChIKey: DDJVLBCETGUEBO-AZUAARDMSA-N