[(1R,5R)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

• ChemBase ID: 185502
• Molecular Formular: C17H30O2
• Molecular Mass: 266.4189
• Monoisotopic Mass: 266.2245802
• SMILES: [C@@]12(C([C@H](C(=CC1C)C)C(OC2)CCCCC)C)CO
• Canonical SMILES: CCCCCC1OC[C@]2(C([C@@H]1C(=CC2C)C)C)CO
• InChI: InChI=1S/C17H30O2/c1-5-6-7-8-15-16-12(2)9-13(3)17(10-18,11-19-15)14(16)4/h9,13-16,18H,5-8,10-11H2,1-4H3/t13?,14?,15?,16-,17+/m0/s1
• InChIKey: KWAQTWWTBCDMPK-LSSJBHJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,5R)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
• IUPAC Traditional name: [(1R,5R)-6,8,9-trimethyl-4-pentyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

Database IDs

• PubChem SID: 164241412
• PubChem CID: 16396316

CALCULATED PROPERTIES

• Acid pKa: 15.012696
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.511215
• LogD (pH = 7.4): 3.511215
• Log P: 3.511215
• Molar Refractivity: 80.3109 cm^3
• Polarizability: 31.659975 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers (4:1)
• Classification: Derivatives & analogs of Natural Compounds