(2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

• ChemBase ID: 304432
• Molecular Formular: C15H14O7
• Molecular Mass: 306.26746
• Monoisotopic Mass: 306.07395279
• SMILES: c1(cc(c2c(c1)O[C@@H]([C@H](C2)O)c1cc(c(c(c1)O)O)O)O)O
• Canonical SMILES: Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@H](Cc2c(c1)O)O
• 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
• InChIKey: XMOCLSLCDHWDHP-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
• IUPAC Traditional name: (+)-gallocatechin
• Synonyms: Gallocatechin

Database IDs

• CAS Number: 970-73-0

CALCULATED PROPERTIES

• Acid pKa: 8.728533
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): 1.4912869
• LogD (pH = 7.4): 1.4716134
• Log P: 1.4915417
• Molar Refractivity: 75.9806 cm^3
• Polarizability: 29.079527 Å^3
• Polar Surface Area: 130.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5