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

• ChemBase ID: 180806
• Molecular Formular: C15H24O3
• Molecular Mass: 252.34926
• Monoisotopic Mass: 252.17254463
• SMILES: [C@]12(C[C@@H](C(=CC1C)C)C(OC2)C)COC(=O)CC
• Canonical SMILES: CCC(=O)OC[C@@]12COC([C@@H](C1)C(=CC2C)C)C
• InChI: InChI=1S/C15H24O3/c1-5-14(16)18-9-15-7-13(12(4)17-8-15)10(2)6-11(15)3/h6,11-13H,5,7-9H2,1-4H3/t11?,12?,13-,15-/m0/s1
• InChIKey: CFWHSBTYFLJKKI-DVTFPSANSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236716
• PubChem CID: 16395052

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5096288
• LogD (pH = 7.4): 2.5096288
• Log P: 2.5096288
• Molar Refractivity: 71.2137 cm^3
• Polarizability: 28.114456 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds