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

• ChemBase ID: 202282
• Molecular Formular: C19H24O8
• Molecular Mass: 380.38906
• Monoisotopic Mass: 380.14711773
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C19H24O8/c1-3-4-10-7-14(21)27-18-9(2)12(6-5-11(10)18)25-19-17(24)16(23)15(22)13(8-20)26-19/h5-7,13,15-17,19-20,22-24H,3-4,8H2,1-2H3/t13-,15-,16+,17-,19-/m1/s1
• InChIKey: LQJHRLIIURBLAN-WIMVFMHDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258192
• PubChem CID: 7088554

CALCULATED PROPERTIES

• Acid pKa: 12.200127
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.9136794
• LogD (pH = 7.4): 0.9136726
• Log P: 0.91367954
• Molar Refractivity: 94.1991 cm^3
• Polarizability: 37.278404 Å^3
• Polar Surface Area: 125.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds