[(9S)-6,8,9-trimethyl-4-[(1E)-prop-1-en-1-yl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

• ChemBase ID: 181805
• Molecular Formular: C17H26O3
• Molecular Mass: 278.38654
• Monoisotopic Mass: 278.18819469
• SMILES: C12([C@H](C(C(=CC1C)C)C(OC2)/C=C\C)C)COC(=O)C
• Canonical SMILES: C/C=C\C1OCC2([C@H](C1C(=CC2C)C)C)COC(=O)C
• InChI: InChI=1S/C17H26O3/c1-6-7-15-16-11(2)8-12(3)17(10-20-15,13(16)4)9-19-14(5)18/h6-8,12-13,15-16H,9-10H2,1-5H3/b7-6-/t12?,13-,15?,16?,17?/m0/s1
• InChIKey: DNSOPDRPWZLFNX-LOPIYFTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(9S)-6,8,9-trimethyl-4-[(1E)-prop-1-en-1-yl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
• IUPAC Traditional name: [(9S)-6,8,9-trimethyl-4-[(1E)-prop-1-en-1-yl]-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

Database IDs

• PubChem SID: 164237715
• PubChem CID: 71753089

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8571887
• LogD (pH = 7.4): 2.8571887
• Log P: 2.8571887
• Molar Refractivity: 81.223 cm^3
• Polarizability: 31.555222 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds