9-[(2R)-2-hydroxy-3-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy]-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 304441
• Molecular Formular: C22H26O11
• Molecular Mass: 466.43524
• Monoisotopic Mass: 466.14751165
• SMILES: c12c(c(c3c(c1)ccc(=O)o3)OC[C@H](C(C)(C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)occ2
• Canonical SMILES: OC[C@H]1O[C@@H](OC([C@@H](COc2c3occc3cc3c2oc(=O)cc3)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C22H26O11/c1-22(2,33-21-17(28)16(27)15(26)12(8-23)31-21)13(24)9-30-20-18-11(5-6-29-18)7-10-3-4-14(25)32-19(10)20/h3-7,12-13,15-17,21,23-24,26-28H,8-9H2,1-2H3/t12-,13-,15-,16+,17-,21+/m1/s1
• InChIKey: CDKAMOZNCWECGP-DOKKCILGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2R)-2-hydroxy-3-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy]-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 9-[(2R)-2-hydroxy-3-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy]furo[3,2-g]chromen-7-one
• Synonyms: Heraclenol 3'-O-beta-D-glucopyranoside

Database IDs

• CAS Number: 32207-10-6

CALCULATED PROPERTIES

• Acid pKa: 12.169577
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -0.60930926
• LogD (pH = 7.4): -0.6093165
• Log P: -0.60930914
• Molar Refractivity: 110.578 cm^3
• Polarizability: 44.94808 Å^3
• Polar Surface Area: 168.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder