(3R,4S)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-3,4-dihydronaphthalene-2-carbaldehyde

• ChemBase ID: 304380
• Molecular Formular: C20H20O6
• Molecular Mass: 356.3692
• Monoisotopic Mass: 356.12598836
• SMILES: c1(c(cc2c(c1)C=C([C@@H]([C@H]2c1ccc(c(c1)OC)O)CO)C=O)O)OC
• Canonical SMILES: O=CC1=Cc2cc(OC)c(cc2[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O)O
• InChI: InChI=1S/C20H20O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-9,15,20,22-24H,10H2,1-2H3/t15-,20-/m0/s1
• InChIKey: PATMJUOZIPKVAS-YWZLYKJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-3,4-dihydronaphthalene-2-carbaldehyde
• IUPAC Traditional name: (3R,4S)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-3,4-dihydronaphthalene-2-carbaldehyde
• Synonyms: 7,8,9,9-Tetradehydroisolariciresinol

Database IDs

• CAS Number: 357645-16-0

CALCULATED PROPERTIES

• Acid pKa: 9.366319
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8493013
• LogD (pH = 7.4): 1.8447146
• Log P: 1.8493601
• Molar Refractivity: 97.6627 cm^3
• Polarizability: 36.950687 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder