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

• ChemBase ID: 205836
• Molecular Formular: C17H18O7
• Molecular Mass: 334.32062
• Monoisotopic Mass: 334.10525292
• SMILES: c1(=O)c2c(c3c(o1)cc(O[C@H]1[C@H]([C@@H]([C@@H](CO1)O)O)O)cc3)CCC2
• Canonical SMILES: O[C@@H]1CO[C@H]([C@H]([C@@H]1O)O)Oc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C17H18O7/c18-12-7-22-17(15(20)14(12)19)23-8-4-5-10-9-2-1-3-11(9)16(21)24-13(10)6-8/h4-6,12,14-15,17-20H,1-3,7H2/t12-,14-,15+,17+/m1/s1
• InChIKey: CXPNYILRTMRVFZ-UTXMOHQDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261746
• PubChem CID: 8015715

CALCULATED PROPERTIES

• Acid pKa: 12.23502
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.5178489
• LogD (pH = 7.4): 0.51784265
• Log P: 0.517849
• Molar Refractivity: 81.1493 cm^3
• Polarizability: 32.314995 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