4-(7-hydroxy-5-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)benzene-1,3-diol

• ChemBase ID: 305978
• Molecular Formular: C16H16O5
• Molecular Mass: 288.29524
• Monoisotopic Mass: 288.09977361
• SMILES: c1(cc(c2c(c1)OCC(C2)c1ccc(cc1O)O)OC)O
• Canonical SMILES: COc1cc(O)cc2c1CC(CO2)c1ccc(cc1O)O
• InChI: InChI=1S/C16H16O5/c1-20-15-6-11(18)7-16-13(15)4-9(8-21-16)12-3-2-10(17)5-14(12)19/h2-3,5-7,9,17-19H,4,8H2,1H3
• InChIKey: YGVJKEUDRAXXOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-hydroxy-5-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)benzene-1,3-diol
• IUPAC Traditional name: 4-(7-hydroxy-5-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)benzene-1,3-diol
• Synonyms: BBP02653

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.725463
• Log P: 2.7304413
• Molar Refractivity: 77.4043 cm^3
• Polarizability: 29.593945 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.336796
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.7303784

PROPERTIES

Physical Property

• Apperance: Powder