3-methyl-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 202340
• Molecular Formular: C20H24O8
• Molecular Mass: 392.39976
• Monoisotopic Mass: 392.14711773
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(C)cc3c2c2CCCCc2c(=O)o3)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C20H24O8/c1-9-6-12-15(10-4-2-3-5-11(10)19(25)26-12)13(7-9)27-20-18(24)17(23)16(22)14(8-21)28-20/h6-7,14,16-18,20-24H,2-5,8H2,1H3/t14-,16+,17+,18-,20-/m1/s1
• InChIKey: NEDWMPSWHZWUBC-GIYWUFHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 3-methyl-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164258250
• PubChem CID: 7091080

CALCULATED PROPERTIES

• Acid pKa: 12.200111
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.84550405
• LogD (pH = 7.4): 0.84549725
• Log P: 0.8455041
• Molar Refractivity: 96.754 cm^3
• Polarizability: 38.394432 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds