[(1S,5S)-4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

• ChemBase ID: 181324
• Molecular Formular: C18H30O3
• Molecular Mass: 294.429
• Monoisotopic Mass: 294.21949482
• SMILES: [C@@]12(C([C@@H](C(=CC1C)C)C(OC2)CCCC)C)COC(=O)C
• Canonical SMILES: CCCCC1OC[C@]2(C([C@H]1C(=CC2C)C)C)COC(=O)C
• InChI: InChI=1S/C18H30O3/c1-6-7-8-16-17-12(2)9-13(3)18(11-21-16,14(17)4)10-20-15(5)19/h9,13-14,16-17H,6-8,10-11H2,1-5H3/t13?,14?,16?,17-,18-/m1/s1
• InChIKey: PTOBLQWYQHCBCQ-LQQDRJGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,5S)-4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
• IUPAC Traditional name: [(1S,5S)-4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

Database IDs

• PubChem SID: 164237234
• PubChem CID: 16395176

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5077717
• LogD (pH = 7.4): 3.5077717
• Log P: 3.5077717
• Molar Refractivity: 84.8614 cm^3
• Polarizability: 33.638226 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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