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

• ChemBase ID: 128048
• Molecular Formular: C15H14O7
• Molecular Mass: 306.26746
• Monoisotopic Mass: 306.07395279
• SMILES: c1cc(c(cc1C1C(C(c2c(cc(cc2O1)O)O)O)O)O)O
• Canonical SMILES: Oc1cc2OC(c3ccc(c(c3)O)O)C(C(c2c(c1)O)O)O
• InChI: InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H
• InChIKey: SBZWTSHAFILOTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol
• IUPAC Traditional name: leucocyanidin
• Synonyms: Leucocianidol; Leucocianidolum; Leucocyanidol; Leukocyanidine; Procyanidol; Resivit; Leucoanthocyanidol; Vitamin P faktor; 3,4-Cyanidiol; (2R,3S,4S)-3,4,5,7,4-pentahydroxyflavan; Leucocyanidin

Database IDs

• CAS Number: 69256-15-1
• PubChem SID: 162222364
• PubChem CID: 71629; 440833
• CHEBI ID: 11412
• CHEMBL: 124022
• Chemspider ID: 389677
• Wikipedia Title: Leucocyanidin

CALCULATED PROPERTIES

• Acid pKa: 8.95055
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): 0.875958
• LogD (pH = 7.4): 0.8640512
• Log P: 0.87611085
• Molar Refractivity: 75.2072 cm^3
• Polarizability: 29.15983 Å^3
• Polar Surface Area: 130.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false