2-phenyl-3,4-dihydro-2H-1-benzopyran-3,4-diol

• ChemBase ID: 128047
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: c1ccc(cc1)C1C(C(c2ccccc2O1)O)O
• Canonical SMILES: OC1C(Oc2c(C1O)cccc2)c1ccccc1
• InChI: InChI=1S/C15H14O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,13-17H
• InChIKey: XIMADJWJJOMVID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-3,4-dihydro-2H-1-benzopyran-3,4-diol
• IUPAC Traditional name: leucoanthocyanidin
• Synonyms: Flavan-3,4-diol; Leucoanthocyanidin

Database IDs

• PubChem SID: 162222363
• PubChem CID: 5318979
• Wikipedia Title: Leucoanthocyanidin

CALCULATED PROPERTIES

• Acid pKa: 12.7383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.090372
• LogD (pH = 7.4): 2.0903702
• Log P: 2.090372
• Molar Refractivity: 67.2836 cm^3
• Polarizability: 26.619638 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true