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

• ChemBase ID: 203860
• Molecular Formular: C20H24O8
• Molecular Mass: 392.39976
• Monoisotopic Mass: 392.14711773
• SMILES: c12oc(=O)c3c(c1ccc(c2C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CCCC3
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2C)oc(=O)c2c3CCCC2)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C20H24O8/c1-9-13(26-20-17(24)16(23)15(22)14(8-21)27-20)7-6-11-10-4-2-3-5-12(10)19(25)28-18(9)11/h6-7,14-17,20-24H,2-5,8H2,1H3/t14-,15-,16+,17-,20-/m1/s1
• InChIKey: HRYHUWQMTPEFOJ-ISIBIEBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259770
• PubChem CID: 7091604

CALCULATED PROPERTIES

• Acid pKa: 12.200127
• 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: 38.39438 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