The 2H-1-Benzopyran-3,4,7-triol,2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3S,4R)- is an organic compound with the formula C15H14O6. The IUPAC name of this chemical is (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,7-triol. With the CAS registry number 967-27-1, it is also named as (2R-(2alpha,3beta,4alpha))-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,7-triol.
The other characteristics of 2H-1-Benzopyran-3,4,7-triol,2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3S,4R)- can be summarized as: (1)ACD/LogP: 0.46; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.46; (4)ACD/LogD (pH 7.4): 0.45; (5)ACD/BCF (pH 5.5): 1.31; (6)ACD/BCF (pH 7.4): 1.29; (7)ACD/KOC (pH 5.5): 42.32; (8)ACD/KOC (pH 7.4): 41.53; (9)#H bond acceptors: 6; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.745; (13)Molar Refractivity: 73.3 cm3; (14)Molar Volume: 180.7 cm3; (15)Polarizability: 29.05×10-24 cm3; (16)Surface Tension: 85.7 dyne/cm; (17)Enthalpy of Vaporization: 91.68 kJ/mol; (18)Vapour Pressure: 1.93E-14 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 23; (21)Exact Mass: 290.079038; (22)MonoIsotopic Mass: 290.079038; (23)Topological Polar Surface Area: 110; (24)Heavy Atom Count: 21; (25)Complexity: 364; (26)Defined Atom StereoCenter Count: 3.
People can use the following data to convert to the molecule structure.
1. SMILES:Oc1ccc(cc1O)[C@H]3Oc2cc(O)ccc2[C@@H](O)[C@@H]3O
2. InChI:InChI=1/C15H14O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,13-20H/t13-,14+,15-/m1/s1
3. InChIKey:OFZBQQUVMQGHDJ-QLFBSQMIBI
4. Std. InChI:InChI=1S/C15H14O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,13-20H/t13-,14+,15-/m1/s1
5. Std. InChIKey:OFZBQQUVMQGHDJ-QLFBSQMISA-N
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