2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7-diol

• ChemBase ID: 127632
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: Oc1ccc(cc1)C1Oc2cc(O)ccc2CC1O
• Canonical SMILES: Oc1ccc(cc1)C1Oc2cc(O)ccc2CC1O
• InChI: InChI=1S/C15H14O4/c16-11-4-1-9(2-5-11)15-13(18)7-10-3-6-12(17)8-14(10)19-15/h1-6,8,13,15-18H,7H2
• InChIKey: RHYGXRGFSFQNLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,7-diol
• IUPAC Traditional name: guibourtinidol
• Synonyms: Guibourtinidol

Database IDs

• PubChem SID: 162221950
• PubChem CID: 71308214
• Wikipedia Title: Guibourtinidol

CALCULATED PROPERTIES

• Acid pKa: 9.273195
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.402165
• LogD (pH = 7.4): 2.396477
• Log P: 2.4022377
• Molar Refractivity: 70.0379 cm^3
• Polarizability: 27.143206 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true