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

• ChemBase ID: 305026
• Molecular Formular: C17H24O3
• Molecular Mass: 276.37066
• Monoisotopic Mass: 276.17254463
• SMILES: [C@H]1(C(=C[C@H]2[C@@H](C1)[C@@H](CC(=O)C2=C(C)C)C)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1C[C@H]2[C@H](C)CC(=O)C(=C(C)C)[C@H]2C=C1C
• InChI: InChI=1S/C17H24O3/c1-9(2)17-14-6-11(4)16(20-12(5)18)8-13(14)10(3)7-15(17)19/h6,10,13-14,16H,7-8H2,1-5H3/t10-,13+,14+,16+/m1/s1
• InChIKey: HIEJMYXUMUNVKS-NCFRWKGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-(propan-2-ylidene)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl acetate
• IUPAC Traditional name: (2S,4aR,8R,8aS)-3,8-dimethyl-6-oxo-5-(propan-2-ylidene)-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl acetate
• Synonyms: 3-Acetoxy-4,7(11)-cadinadien-8-one

Database IDs

• CAS Number: 104975-02-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9477208
• LogD (pH = 7.4): 2.9477208
• Log P: 2.9477208
• Molar Refractivity: 79.692 cm^3
• Polarizability: 30.935562 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder