4-[(7R,9S)-8-oxatricyclo[8.4.0.02,7]tetradec-1(14)-en-9-yl]butan-1-ol

• ChemBase ID: 185556
• Molecular Formular: C17H28O2
• Molecular Mass: 264.40302
• Monoisotopic Mass: 264.20893014
• SMILES: C12=CCCCC2[C@@H](O[C@H]2C1CCCC2)CCCCO
• Canonical SMILES: OCCCC[C@@H]1O[C@@H]2CCCCC2C2=CCCCC12
• InChI: InChI=1S/C17H28O2/c18-12-6-5-11-17-14-8-2-1-7-13(14)15-9-3-4-10-16(15)19-17/h7,14-18H,1-6,8-12H2/t14?,15?,16-,17+/m1/s1
• InChIKey: SOMZBPWPSAMGPQ-BACDZXNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(7R,9S)-8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-en-9-yl]butan-1-ol
• IUPAC Traditional name: 4-[(7R,9S)-8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-en-9-yl]butan-1-ol

Database IDs

• PubChem SID: 164241466
• PubChem CID: 16396334

CALCULATED PROPERTIES

• Acid pKa: 16.843887
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3232086
• LogD (pH = 7.4): 3.3232086
• Log P: 3.3232086
• Molar Refractivity: 78.7112 cm^3
• Polarizability: 30.92673 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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