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Cas Database |
| Name |
2H-1-Benzopyran-3,5,7-triol,3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2R,3S)- |
EINECS | N/A |
| CAS No. | 970-73-0 | Density | 1.695 g/cm3 |
| PSA | 130.61000 | LogP | 1.25170 |
| Solubility | N/A | Melting Point |
218 °C(Solv: water (7732-18-5)) |
| Formula | C15H14O7 | Boiling Point | 685.6 °C at 760 mmHg |
| Molecular Weight | 306.272 | Flash Point | 368.5 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
2H-1-Benzopyran-3,5,7-triol,3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2R-trans)-;Gallocatechol (8CI);Gallocatechol, d- (6CI);(+)-Gallocatechin;(+)-Gallocatechol;Gallocatechin;NSC 674038;d-Gallocatechin; |
Article Data | 21 |
2H-1-Benzopyran-3,5,7-triol,3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2R,3S)- Specification
The 2H-1-Benzopyran-3,5,7-triol,3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2R,3S)- is an organic compound with the formula C15H14O7. The IUPAC name of this chemical is (2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol. With the CAS registry number 970-73-0, it is also named as (+)-Gallocatechin.
The other characteristics of 2H-1-Benzopyran-3,5,7-triol,3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2R,3S)- can be summarized as: (1)ACD/LogP: -0.10; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.1; (4)ACD/LogD (pH 7.4): -0.12; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 21.11; (8)ACD/KOC (pH 7.4): 20.2; (9)#H bond acceptors: 7; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.775; (13)Molar Refractivity: 75.47 cm3; (14)Molar Volume: 180.6 cm3; (15)Polarizability: 29.92×10-24 cm3; (16)Surface Tension: 101.4 dyne/cm; (17)Enthalpy of Vaporization: 105.6 kJ/mol; (18)Vapour Pressure: 9.69E-20 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 99; (21)Exact Mass: 306.073953; (22)MonoIsotopic Mass: 306.073953; (23)Topological Polar Surface Area: 131; (24)Heavy Atom Count: 22; (25)Complexity: 380; (26)Defined Atom StereoCenter Count: 2.
People can use the following data to convert to the molecule structure.
1. SMILES:Oc1cc(cc(O)c1O)[C@H]3Oc2cc(O)cc(O)c2C[C@@H]3O
2. InChI:InChI=1/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1
3. InChIKey:XMOCLSLCDHWDHP-SWLSCSKDBQ
4. Std. InChI:InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1
5. Std. InChIKey:XMOCLSLCDHWDHP-SWLSCSKDSA-N
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