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

• ChemBase ID: 198950
• Molecular Formular: C18H20O8
• Molecular Mass: 364.3466
• Monoisotopic Mass: 364.1158176
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)Oc1cc2oc(=O)c3c(c2cc1)CCC3
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c2c3CCC2)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C18H20O8/c19-7-13-14(20)15(21)16(22)18(26-13)24-8-4-5-10-9-2-1-3-11(9)17(23)25-12(10)6-8/h4-6,13-16,18-22H,1-3,7H2/t13-,14-,15+,16-,18-/m1/s1
• InChIKey: UALXNENDWFCHRN-XLKGFZLASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254860
• PubChem CID: 7086419

CALCULATED PROPERTIES

• Acid pKa: 12.20014
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.11248603
• LogD (pH = 7.4): -0.112492815
• Log P: -0.112485945
• Molar Refractivity: 87.1118 cm^3
• Polarizability: 34.815376 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