(2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 127531
• Molecular Formular: C15H12O5
• Molecular Mass: 272.25278
• Monoisotopic Mass: 272.06847348
• SMILES: O=C1c2c(O[C@H](c3ccc(O)cc3)[C@H]1O)cc(O)cc2
• Canonical SMILES: Oc1ccc(cc1)[C@H]1Oc2cc(O)ccc2C(=O)[C@@H]1O
• InChI: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15+/m0/s1
• InChIKey: VRTGGIJPIYOHGT-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 3,7,4'-trihydroxyflavanone
• Synonyms: 3,7,4'-Trihydroxyflavanone; Garbanzol; Garbanzol

Database IDs

• CAS Number: 1226-22-8
• PubChem SID: 162221850
• PubChem CID: 442410
• CHEMBL: 254051
• Chemspider ID: 390851
• Wikipedia Title: Garbanzol

CALCULATED PROPERTIES

• Acid pKa: 7.688457
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7707294
• LogD (pH = 7.4): 1.5935221
• Log P: 1.7735149
• Molar Refractivity: 70.6471 cm^3
• Polarizability: 27.301731 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder