(4S,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-3,4a,8,8-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one

• ChemBase ID: 304981
• Molecular Formular: C20H26O2
• Molecular Mass: 298.41924
• Monoisotopic Mass: 298.19328007
• SMILES: C1CC([C@H]2[C@](C1)([C@H](C(=CC2=O)C)/C=C/c1ccoc1)C)(C)C
• Canonical SMILES: CC1=CC(=O)[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C
• InChI: InChI=1S/C20H26O2/c1-14-12-17(21)18-19(2,3)9-5-10-20(18,4)16(14)7-6-15-8-11-22-13-15/h6-8,11-13,16,18H,5,9-10H2,1-4H3/b7-6+/t16-,18-,20+/m0/s1
• InChIKey: MXTCKNHXBBXULO-ZJDHVTHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-3,4a,8,8-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one
• IUPAC Traditional name: (4S,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
• Synonyms: 15,16-Epoxy-7,11,13(16),14-labdatetraen-6-one; Hedychenone

Database IDs

• CAS Number: 56324-54-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0428934
• LogD (pH = 7.4): 5.0428934
• Log P: 5.0428934
• Molar Refractivity: 91.12 cm^3
• Polarizability: 34.875004 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder