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967-27-1

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Basic Information
CAS No.: 967-27-1
Name: (+)-MOLLISACACIDIN
Molecular Structure:
Molecular Structure of 967-27-1 ((+)-MOLLISACACIDIN)
Formula: C15H14O6
Molecular Weight: 290.273
Synonyms: 2H-1-Benzopyran-3,4,7-triol,2-(3,4-dihydroxyphenyl)-3,4-dihydro-, [2R-(2a,3b,4a)]-;3,3',4,4',7-Flavanpentol,(2R,3S,4R)-(+)- (8CI);(+)-3,4-Fisetinidiol;(+)-3',4',7-Trihydroxy-2,3-trans-flavan-3,4-trans-diol;(+)-Leucofisetinidin;(+)-Mollisacacidin;(2R,3S,4R)-(+)-3,3',4,4',7-Flavanpentol;Mollisacacidin,(+)-;
Density: 1.605 g/cm3
Melting Point: 127-128 °C(Solv: methanol (67-56-1))
Boiling Point: 583.1 °C at 760mmHg
Flash Point: 306.5 °C
PSA: 110.38000
LogP: 1.33140
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Specification

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