(1S)-tricyclo[7.3.1.02,7]tridec-2(7)-en-13-one

• ChemBase ID: 183649
• Molecular Formular: C13H18O
• Molecular Mass: 190.28142
• Monoisotopic Mass: 190.1357652
• SMILES: C12=C(CC3C(=O)[C@H]1CCC3)CCCC2
• Canonical SMILES: O=C1C2CCC[C@H]1C1=C(C2)CCCC1
• InChI: InChI=1S/C13H18O/c14-13-10-5-3-7-12(13)11-6-2-1-4-9(11)8-10/h10,12H,1-8H2/t10?,12-/m0/s1
• InChIKey: FTBHJFJPRKLLAX-KFJBMODSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-tricyclo[7.3.1.0^2,^7]tridec-2(7)-en-13-one
• IUPAC Traditional name: (1S)-tricyclo[7.3.1.0^2,^7]tridec-2(7)-en-13-one

Database IDs

• PubChem SID: 164239559
• PubChem CID: 16395763

CALCULATED PROPERTIES

• Acid pKa: 17.083588
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.105222
• LogD (pH = 7.4): 3.105222
• Log P: 3.105222
• Molar Refractivity: 57.2756 cm^3
• Polarizability: 22.324018 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds