(2S,3S,4S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2,6-diol

• ChemBase ID: 306216
• Molecular Formular: C20H24O7
• Molecular Mass: 376.40036
• Monoisotopic Mass: 376.15220311
• SMILES: c1(c(cc2c(c1)C[C@]([C@@H]([C@H]2c1ccc(c(c1)OC)O)CO)(CO)O)O)OC
• Canonical SMILES: COc1cc2C[C@@](O)(CO)[C@@H]([C@H](c2cc1O)c1ccc(c(c1)OC)O)CO
• InChI: InChI=1S/C20H24O7/c1-26-17-5-11(3-4-15(17)23)19-13-7-16(24)18(27-2)6-12(13)8-20(25,10-22)14(19)9-21/h3-7,14,19,21-25H,8-10H2,1-2H3/t14-,19+,20-/m1/s1
• InChIKey: KCIQZCNOUZCRGH-VOBQZIQPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2,6-diol
• IUPAC Traditional name: (2S,3S,4S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-3,4-dihydro-1H-naphthalene-2,6-diol
• Synonyms: Cycloolivil

Database IDs

• CAS Number: 3064-05-9

CALCULATED PROPERTIES

• Acid pKa: 9.7825165
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.7406265
• LogD (pH = 7.4): 0.73886245
• Log P: 0.74064904
• Molar Refractivity: 99.2249 cm^3
• Polarizability: 38.2441 Å^3
• Polar Surface Area: 119.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder