(1S,8R)-5-methyltricyclo[6.2.1.02,7]undecan-4-one

• ChemBase ID: 121762
• Molecular Formular: C12H18O
• Molecular Mass: 178.27072
• Monoisotopic Mass: 178.1357652
• SMILES: C12C(CC(C(=O)C1)C)[C@@H]1C[C@H]2CC1
• Canonical SMILES: CC1CC2[C@H]3CC[C@@H](C2CC1=O)C3
• InChI: InChI=1S/C12H18O/c1-7-4-10-8-2-3-9(5-8)11(10)6-12(7)13/h7-11H,2-6H2,1H3/t7?,8-,9+,10?,11?/m1/s1
• InChIKey: VWFXPROOUAWFEE-SQQPQDOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,8R)-5-methyltricyclo[6.2.1.0^2,^7]undecan-4-one
• IUPAC Traditional name: (1S,8R)-5-methyltricyclo[6.2.1.0^2,^7]undecan-4-one
• Synonyms: (1R,4S)-7-methyloctahydro-1,4-methanonaphthalen-6(2H)-one

Database IDs

• PubChem SID: 162216115
• PubChem CID: 16394736

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6963737
• LogD (pH = 7.4): 2.6963737
• Log P: 2.6963737
• Molar Refractivity: 52.0129 cm^3
• Polarizability: 20.718405 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