6-(2H-1,3-benzodioxol-5-yl)-8-hydroxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-one

• ChemBase ID: 185768
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c12c(c(oc2C)C)c(=O)cc(cc1O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1cc(cc(c2c1c(C)oc2C)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H14O5/c1-9-17-13(19)5-12(6-14(20)18(17)10(2)23-9)11-3-4-15-16(7-11)22-8-21-15/h3-7,19H,8H2,1-2H3
• InChIKey: KUNCCHQYTSAMGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2H-1,3-benzodioxol-5-yl)-8-hydroxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-one
• IUPAC Traditional name: 6-(2H-1,3-benzodioxol-5-yl)-8-hydroxy-1,3-dimethylcyclohepta[c]furan-4-one

Database IDs

• PubChem SID: 164241678
• PubChem CID: 929132

CALCULATED PROPERTIES

• Acid pKa: 7.5697336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3655708
• LogD (pH = 7.4): 2.1452804
• Log P: 2.3692484
• Molar Refractivity: 85.9866 cm^3
• Polarizability: 31.614382 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds