3-(oxolan-2-yl)oxolane-2,5-dione

• ChemBase ID: 121807
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: C1(=O)C(CC(=O)O1)C1OCCC1
• Canonical SMILES: O=C1OC(=O)C(C1)C1CCCO1
• InChI: InChI=1S/C8H10O4/c9-7-4-5(8(10)12-7)6-2-1-3-11-6/h5-6H,1-4H2
• InChIKey: CINCBZDVMGZOQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-2-yl)oxolane-2,5-dione
• IUPAC Traditional name: 3-(oxolan-2-yl)oxolane-2,5-dione
• Synonyms: hexahydro-[2,3'-bifuran]-2',5'-dione

Database IDs

• PubChem SID: 162216160
• PubChem CID: 3503030

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1065952
• LogD (pH = 7.4): 0.1065952
• Log P: 0.1065952
• Molar Refractivity: 38.6432 cm^3
• Polarizability: 15.661688 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers (~4:3)
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

InterBioScreen - BB_SC-2687

Isomers