2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol hydrate

• ChemBase ID: 106198
• Molecular Formular: C15H16O7
• Molecular Mass: 308.28334
• Monoisotopic Mass: 308.08960285
• SMILES: O.OC1Cc2c(OC1c1ccc(O)c(O)c1)cc(O)cc2O
• Canonical SMILES: Oc1cc2OC(c3ccc(c(c3)O)O)C(Cc2c(c1)O)O.O
• InChI: InChI=1S/C15H14O6.H2O/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h1-5,13,15-20H,6H2;1H2
• InChIKey: OFUMQWOJBVNKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol hydrate
• IUPAC Traditional name: (-)-catechol hydrate
• Synonyms: DL-CATECHIN

Database IDs

• CAS Number: 7295-85-4
• PubChem SID: 162087201
• PubChem CID: 24871278

CALCULATED PROPERTIES

• Acid pKa: 9.004574
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 1.7949721
• LogD (pH = 7.4): 1.784451
• Log P: 1.795107
• Molar Refractivity: 73.9997 cm^3
• Polarizability: 28.420568 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true