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

• ChemBase ID: 205961
• Molecular Formular: C18H20O7
• Molecular Mass: 348.3472
• Monoisotopic Mass: 348.12090298
• SMILES: c12oc(=O)c3c(c1ccc(c2C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)CCC3
• Canonical SMILES: O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)Oc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C18H20O7/c1-8-13(24-18-15(21)14(20)12(19)7-23-18)6-5-10-9-3-2-4-11(9)17(22)25-16(8)10/h5-6,12,14-15,18-21H,2-4,7H2,1H3/t12-,14+,15-,18+/m1/s1
• InChIKey: PENSFHFZOQHSQZ-PXMRGAAZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261871
• PubChem CID: 8015716

CALCULATED PROPERTIES

• Acid pKa: 12.235005
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0312703
• LogD (pH = 7.4): 1.0312641
• Log P: 1.0312704
• Molar Refractivity: 86.1905 cm^3
• Polarizability: 34.07029 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds