hexahydro-1H-cyclopenta[c]furan-1,3-dione

• ChemBase ID: 277996
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: O1C(=O)C2C(C1=O)CCC2
• Canonical SMILES: O=C1OC(=O)C2C1CCC2
• InChI: InChI=1S/C7H8O3/c8-6-4-2-1-3-5(4)7(9)10-6/h4-5H,1-3H2
• InChIKey: NMSRALOLNIBERV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexahydro-1H-cyclopenta[c]furan-1,3-dione
• IUPAC Traditional name: tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
• Synonyms: hexahydro-1H-cyclopenta[c]furan-1,3-dione

Database IDs

• MDL Number: MFCD08060139
• PubChem SID: 164333906
• PubChem CID: 98977

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.80250436
• LogD (pH = 7.4): 0.80250436
• Log P: 0.80250436
• Molar Refractivity: 32.2794 cm^3
• Polarizability: 13.087221 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0010

Product Information

• Purity: 95%