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

• ChemBase ID: 304484
• Molecular Formular: C19H18O6
• Molecular Mass: 342.34262
• Monoisotopic Mass: 342.1103383
• SMILES: c1(c(cc2c(c1)C=C([C@@H]([C@H]2c1ccc(c(c1)OC)O)CO)C=O)O)O
• Canonical SMILES: O=CC1=Cc2cc(O)c(cc2[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O)O
• InChI: InChI=1S/C19H18O6/c1-25-18-6-10(2-3-15(18)22)19-13-7-17(24)16(23)5-11(13)4-12(8-20)14(19)9-21/h2-8,14,19,21-24H,9H2,1H3/t14-,19-/m0/s1
• InChIKey: PNRPRUVCFFHMMC-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-6,7-dihydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-3,4-dihydronaphthalene-2-carbaldehyde
• IUPAC Traditional name: vitexdoin A
• Synonyms: Vitexdoin A

Database IDs

• CAS Number: 1186021-77-1

CALCULATED PROPERTIES

• Acid pKa: 8.966104
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.7033186
• LogD (pH = 7.4): 1.6918818
• Log P: 1.703466
• Molar Refractivity: 93.1804 cm^3
• Polarizability: 35.045353 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder