(2S,4aR,5S,8R,8aS)-3,8-dimethyl-6-oxo-5-(propan-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate

• ChemBase ID: 305101
• Molecular Formular: C17H26O3
• Molecular Mass: 278.38654
• Monoisotopic Mass: 278.18819469
• SMILES: [C@H]1(C(=C[C@H]2[C@@H](C1)[C@@H](CC(=O)[C@H]2C(C)C)C)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@H]2[C@H](C)CC(=O)[C@H]([C@H]2C=C1C)C(C)C
• InChI: InChI=1S/C17H26O3/c1-9(2)17-14-6-11(4)16(20-12(5)18)8-13(14)10(3)7-15(17)19/h6,9-10,13-14,16-17H,7-8H2,1-5H3/t10-,13+,14+,16+,17+/m1/s1
• InChIKey: BJLBGEPDNAWIIP-NKJUWPKISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4aR,5S,8R,8aS)-3,8-dimethyl-6-oxo-5-(propan-2-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate
• IUPAC Traditional name: (2S,4aR,5S,8R,8aS)-5-isopropyl-3,8-dimethyl-6-oxo-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-2-yl acetate
• Synonyms: 3-Acetoxy-4-cadinen-8-one

Database IDs

• CAS Number: 923950-05-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.140991
• LogD (pH = 7.4): 3.140991
• Log P: 3.140991
• Molar Refractivity: 79.0827 cm^3
• Polarizability: 31.177273 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.