1-(1-hydroxy-6-methoxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethan-1-one

• ChemBase ID: 305551
• Molecular Formular: C20H24O9
• Molecular Mass: 408.39916
• Monoisotopic Mass: 408.14203235
• SMILES: c1c(cc2c(c1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)c(c(c(c2)C)C(=O)C)O)OC
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(O)c(c(c3)C)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C20H24O9/c1-8-4-10-5-11(27-3)6-12(15(10)17(24)14(8)9(2)22)28-20-19(26)18(25)16(23)13(7-21)29-20/h4-6,13,16,18-21,23-26H,7H2,1-3H3/t13-,16-,18+,19-,20-/m1/s1
• InChIKey: GHKWPHRULCFTBB-CZNQJBLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-hydroxy-6-methoxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-hydroxy-6-methoxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethanone
• Synonyms: Torachrysone 8-O-glucoside

Database IDs

• CAS Number: 64032-49-1

CALCULATED PROPERTIES

• Acid pKa: 8.597923
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 0.6505777
• LogD (pH = 7.4): 0.6244421
• Log P: 0.65092146
• Molar Refractivity: 100.5216 cm^3
• Polarizability: 40.71266 Å^3
• Polar Surface Area: 145.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 98.5