(3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-4-methoxy-3,4-dihydro-2H-1-benzopyran-3,7-diol

• ChemBase ID: 305529
• Molecular Formular: C17H18O6
• Molecular Mass: 318.32122
• Monoisotopic Mass: 318.1103383
• SMILES: c1(ccc2c(c1)OC[C@@]([C@H]2OC)(Cc1cc(c(cc1)O)O)O)O
• Canonical SMILES: CO[C@H]1c2ccc(cc2OC[C@]1(O)Cc1ccc(c(c1)O)O)O
• InChI: InChI=1S/C17H18O6/c1-22-16-12-4-3-11(18)7-15(12)23-9-17(16,21)8-10-2-5-13(19)14(20)6-10/h2-7,16,18-21H,8-9H2,1H3/t16-,17+/m0/s1
• InChIKey: HHDPKXQKOWHDNA-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-4-methoxy-3,4-dihydro-2H-1-benzopyran-3,7-diol
• IUPAC Traditional name: (3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-4-methoxy-2,4-dihydro-1-benzopyran-3,7-diol
• Synonyms: 4-O-Methylsappanol

Database IDs

• CAS Number: 104778-16-7

CALCULATED PROPERTIES

• Acid pKa: 9.114732
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.9753608
• LogD (pH = 7.4): 1.9671819
• Log P: 1.9754655
• Molar Refractivity: 82.9519 cm^3
• Polarizability: 32.16437 Å^3
• Polar Surface Area: 99.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder