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

• ChemBase ID: 204107
• Molecular Formular: C20H20O8
• Molecular Mass: 388.368
• Monoisotopic Mass: 388.1158176
• 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/C20H20O8/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/h2-7,14-17,20-24H,8H2,1H3/t14-,15-,16+,17-,20-/m1/s1
• InChIKey: KCOQZMRVUZCTBG-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-benzo[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}benzo[c]chromen-6-one

Database IDs

• PubChem SID: 164260017
• PubChem CID: 16401056

CALCULATED PROPERTIES

• Acid pKa: 12.200127
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.8671153
• LogD (pH = 7.4): 0.8671085
• Log P: 0.86711544
• Molar Refractivity: 96.1056 cm^3
• Polarizability: 39.09291 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