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

• ChemBase ID: 202945
• Molecular Formular: C19H22O8
• Molecular Mass: 378.37318
• Monoisotopic Mass: 378.13146766
• SMILES: c12c3c(oc(=O)c1CCC2)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)cc3c2c2CCCc2c(=O)o3)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C19H22O8/c1-8-5-11-14(9-3-2-4-10(9)18(24)25-11)12(6-8)26-19-17(23)16(22)15(21)13(7-20)27-19/h5-6,13,15-17,19-23H,2-4,7H2,1H3/t13-,15+,16+,17-,19-/m1/s1
• InChIKey: AAAACIDXVXFWLZ-IIZQIQNSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258855
• PubChem CID: 7091281

CALCULATED PROPERTIES

• Acid pKa: 12.200111
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.40093535
• LogD (pH = 7.4): 0.4009286
• Log P: 0.40093544
• Molar Refractivity: 92.153 cm^3
• Polarizability: 36.568913 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