4,4,7a-trimethyl-2,4,5,7a-tetrahydro-1-benzofuran-2-one

• ChemBase ID: 125623
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: CC12OC(=O)C=C1C(C)(C)CC=C2
• Canonical SMILES: O=C1C=C2C(O1)(C)C=CCC2(C)C
• InChI: InChI=1S/C11H14O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h4,6-7H,5H2,1-3H3
• InChIKey: VGQSMHFBCKKQHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,7a-trimethyl-2,4,5,7a-tetrahydro-1-benzofuran-2-one
• IUPAC Traditional name: actinidiolide
• Synonyms: 4,4,7a-Trimethyl-5H-1-benzofuran-2-one; Actinidiolide

Database IDs

• CAS Number: 17063-17-1
• PubChem SID: 162219973
• PubChem CID: 15558330; 11084442
• Chemspider ID: 10250059
• Wikipedia Title: Actinidiolide

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3615458
• LogD (pH = 7.4): 2.3615458
• Log P: 2.3615458
• Molar Refractivity: 51.8955 cm^3
• Polarizability: 19.812569 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true