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

• ChemBase ID: 127028
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: O=C1O[C@]2(C(=C1)C(CCC2)(C)C)C
• 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-/m1/s1
• InChIKey: IMKHDCBNRDRUEB-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7aR)-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
• IUPAC Traditional name: dihydroactinidiolide
• Synonyms: Dihydroactinidiolide; Dihydroactinidiolide

Database IDs

• CAS Number: 17092-92-1
• PubChem SID: 162221351
• PubChem CID: 6432173
• Chemspider ID: 4937432
• Wikipedia Title: Dihydroactinidiolide

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