5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one

• ChemBase ID: 180141
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: O1C(=O)CCC1Cc1cc(c(cc1)O)O
• Canonical SMILES: O=C1CCC(O1)Cc1ccc(c(c1)O)O
• InChI: InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2
• InChIKey: ZNXXWTPQHVLMQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one
• IUPAC Traditional name: 5-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one
• Synonyms: 5-[(3,4-Dihydroxyphenyl)methyl]oxolan-2-one

Database IDs

• CAS Number: 21618-92-8
• PubChem SID: 164236051
• PubChem CID: 152432

CALCULATED PROPERTIES

• Acid pKa: 9.284113
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6152512
• LogD (pH = 7.4): 1.6097245
• Log P: 1.6153221
• Molar Refractivity: 53.3077 cm^3
• Polarizability: 20.819191 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true