-
Name
Sanggenon C
- EINECS
- CAS No. 80651-76-9
- Density 1.512 g/cm3
- Solubility
- Melting Point
- Formula C40H36O12
- Boiling Point 995.5 °C at 760 mmHg
- Molecular Weight 708.719
- Flash Point 311.5 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms (5αR,10αS)-2-[6β-(2,4-Dihydroxybenzoyl)-5α-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexene-1β-yl]-5α,10α-dihydro-1,3,8,10α-tetrahydroxy-5α-(3-methyl-2-butenyl)-11H-benzofuro[3,2-b][1]benzopyran-11-one;2-[(1S)-6β-(2,4-Dihydroxybenzoyl)-5α-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexene-1β-yl]-5a,10a-dihydro-1,3,8,10aβ-tetrahydroxy-5aβ-(3-methyl-2-butenyl)-11H-benzofuro[3,2-b][1]benzopyran-11-one;
- PSA 214.44000
- LogP 6.25020
Sanggenon C Specification
The Sanggenon C, with the CAS registry number 80651-76-9, is also known as (5αR,10αS)-2-[6β-(2,4-Dihydroxybenzoyl)-5α-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexene-1β-yl]-5α,10α-dihydro-1,3,8,10α-tetrahydroxy-5α-(3-methyl-2-butenyl)-11H-benzofuro[3,2-b][1]benzopyran-11-one. This chemical's molecular formula is C40H36O12 and molecular weight is 708.71. What's more, its IUPAC name is 2-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10α-tetrahydroxy-5α-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one.
Physical properties of Sanggenon C are: (1)ACD/LogP: 8.12; (2)# of Rule of 5 Violations: 4; (3)#H bond acceptors: 12; (4)#H bond donors: 8; (5)#Freely Rotating Bonds: 14; (6)Polar Surface Area: 126.44 Å2; (7)Index of Refraction: 1.726; (8)Molar Refractivity: 186.36 cm3; (9)Molar Volume: 468.5 cm3; (10)Polarizability: 73.87×10-24cm3; (11)Surface Tension: 79.9 dyne/cm; (12)Density: 1.512 g/cm3; (13)Flash Point: 311.5 °C; (14)Enthalpy of Vaporization: 152.1 kJ/mol; (15)Boiling Point: 995.5 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(O)cc1O)[C@@H]7[C@@H](c2ccc(O)cc2O)CC(=C/[C@@H]7c4c(O)c5C(=O)C6(Oc3c(ccc(O)c3)C6(Oc5cc4O)C\C=C(/C)C)O)\C
(2)Std. InChI: InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26+,33-,39?,40?/m1/s1
(3)Std. InChIKey: XETHJOZXBVWLLM-QAHMVTMMSA-N
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