tricyclo[5.2.1.02,6]decan-8-one

• ChemBase ID: 120396
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: C12C(=O)CC(C2)C2C1CCC2
• Canonical SMILES: O=C1CC2CC1C1C2CCC1
• InChI: InChI=1S/C10H14O/c11-10-5-6-4-9(10)8-3-1-2-7(6)8/h6-9H,1-5H2
• InChIKey: OMIDXVJKZCPKEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclo[5.2.1.0^2,^6]decan-8-one
• IUPAC Traditional name: tricyclo[5.2.1.0^2,^6]decan-8-one
• Synonyms: (3aR,4R,7R,7aR)-hexahydro-1H-4,7-methanoinden-5(6H)-one

Database IDs

• PubChem SID: 162214749
• PubChem CID: 96509

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.964786
• LogD (pH = 7.4): 1.964786
• Log P: 1.964786
• Molar Refractivity: 42.8633 cm^3
• Polarizability: 17.032516 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true