4-[(1S,2R,3R)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]benzene-1,2-diol

• ChemBase ID: 305789
• Molecular Formular: C19H22O6
• Molecular Mass: 346.37438
• Monoisotopic Mass: 346.14163842
• SMILES: c1(c(cc2c(c1)C[C@H]([C@@H]([C@H]2c1ccc(c(c1)O)O)CO)CO)O)OC
• Canonical SMILES: OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO)c1ccc(c(c1)O)O)O
• InChI: InChI=1S/C19H22O6/c1-25-18-6-11-4-12(8-20)14(9-21)19(13(11)7-17(18)24)10-2-3-15(22)16(23)5-10/h2-3,5-7,12,14,19-24H,4,8-9H2,1H3/t12-,14-,19-/m0/s1
• InChIKey: GQLVRVYXAHDDLB-PJFSTRORSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,3R)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]benzene-1,2-diol
• IUPAC Traditional name: 4-[(1S,2R,3R)-7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]benzene-1,2-diol
• Synonyms: Isotaxiresinol

Database IDs

• CAS Number: 26194-57-0

CALCULATED PROPERTIES

• Acid pKa: 9.307306
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 1.634477
• LogD (pH = 7.4): 1.6292287
• Log P: 1.6345443
• Molar Refractivity: 93.3903 cm^3
• Polarizability: 35.689747 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder