4-[(3R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]benzene-1,3-diol

• ChemBase ID: 306213
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: c1(ccc2c(c1)OC[C@H](C2)c1ccc(cc1O)O)O
• Canonical SMILES: Oc1ccc2c(c1)OC[C@H](C2)c1ccc(cc1O)O
• InChI: InChI=1S/C15H14O4/c16-11-3-4-13(14(18)6-11)10-5-9-1-2-12(17)7-15(9)19-8-10/h1-4,6-7,10,16-18H,5,8H2/t10-/m0/s1
• InChIKey: CJZBXHPHEBCWLV-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]benzene-1,3-diol
• IUPAC Traditional name: 4-[(3R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]benzene-1,3-diol
• Synonyms: Demethylvestitol

Database IDs

• CAS Number: 65332-45-8

CALCULATED PROPERTIES

• Acid pKa: 9.328247
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8880484
• LogD (pH = 7.4): 2.883035
• Log P: 2.8881125
• Molar Refractivity: 70.9411 cm^3
• Polarizability: 27.057825 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder