(7aS)-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

• ChemBase ID: 287186
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: O=C1O[C@]2(C)C(=C1)C(C)(C)CCC2
• Canonical SMILES: O=C1C=C2[C@](O1)(C)CCCC2(C)C
• InChI: InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3/t11-/m0/s1
• InChIKey: IMKHDCBNRDRUEB-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7aS)-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
• IUPAC Traditional name: (7aS)-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one
• Synonyms: (S)-4,4,7a-Trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one

Database IDs

• CAS Number: 15356-74-8
• MDL Number: MFCD06409986
• PubChem SID: 180672717
• PubChem CID: 157995

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.56756
• LogD (pH = 7.4): 2.56756
• Log P: 2.56756
• Molar Refractivity: 50.9329 cm^3
• Polarizability: 20.05435 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%