(2S)-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5,7-diol

• ChemBase ID: 127019
• Molecular Formular: C17H18O5
• Molecular Mass: 302.32182
• Monoisotopic Mass: 302.11542368
• SMILES: COc1ccc(cc1OC)[C@@H]1CCc2c(cc(cc2O1)O)O
• Canonical SMILES: COc1ccc(cc1OC)[C@@H]1CCc2c(O1)cc(cc2O)O
• InChI: InChI=1S/C17H18O5/c1-20-15-5-3-10(7-17(15)21-2)14-6-4-12-13(19)8-11(18)9-16(12)22-14/h3,5,7-9,14,18-19H,4,6H2,1-2H3/t14-/m0/s1
• InChIKey: NMMYBAVYBMEWOL-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5,7-diol
• IUPAC Traditional name: diffutidin
• Synonyms: Diffutidin

Database IDs

• CAS Number: 89289-92-9
• PubChem SID: 162221342
• PubChem CID: 44257194
• Chemspider ID: 24842661
• Wikipedia Title: Diffutidin

CALCULATED PROPERTIES

• Acid pKa: 9.554902
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1617608
• LogD (pH = 7.4): 3.1587868
• Log P: 3.1617987
• Molar Refractivity: 81.6028 cm^3
• Polarizability: 31.572456 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true