(1S)-2-hydroxytricyclo[7.2.1.02,7]dodecan-12-one

• ChemBase ID: 183258
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: [C@H]12C3(C(CC(C1=O)CC2)CCCC3)O
• Canonical SMILES: O=C1C2CC[C@H]1C1(C(C2)CCCC1)O
• InChI: InChI=1S/C12H18O2/c13-11-8-4-5-10(11)12(14)6-2-1-3-9(12)7-8/h8-10,14H,1-7H2/t8?,9?,10-,12?/m1/s1
• InChIKey: PWRLGIOYYQIRCE-LYZGGPHJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-hydroxytricyclo[7.2.1.0^2,^7]dodecan-12-one
• IUPAC Traditional name: (1S)-2-hydroxytricyclo[7.2.1.0^2,^7]dodecan-12-one

Database IDs

• PubChem SID: 164239168
• PubChem CID: 16395652

CALCULATED PROPERTIES

• Acid pKa: 14.167781
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0285444
• LogD (pH = 7.4): 2.0285444
• Log P: 2.0285444
• Molar Refractivity: 53.5423 cm^3
• Polarizability: 21.339186 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds