(1S)-2-hydroxy-8-methyltricyclo[7.3.1.02,7]tridecan-13-one

• ChemBase ID: 184388
• Molecular Formular: C14H22O2
• Molecular Mass: 222.32328
• Monoisotopic Mass: 222.16197994
• SMILES: C12([C@H]3C(=O)C(C(C1CCCC2)C)CCC3)O
• Canonical SMILES: CC1C2CCC[C@H](C2=O)C2(C1CCCC2)O
• InChI: InChI=1S/C14H22O2/c1-9-10-5-4-7-12(13(10)15)14(16)8-3-2-6-11(9)14/h9-12,16H,2-8H2,1H3/t9?,10?,11?,12-,14?/m1/s1
• InChIKey: HZMOLOUVPKADBE-KIPDHUPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-hydroxy-8-methyltricyclo[7.3.1.0^2,^7]tridecan-13-one
• IUPAC Traditional name: (1S)-2-hydroxy-8-methyltricyclo[7.3.1.0^2,^7]tridecan-13-one

Database IDs

• PubChem SID: 164240298
• PubChem CID: 16395959

CALCULATED PROPERTIES

• Acid pKa: 14.159543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7601323
• LogD (pH = 7.4): 2.760132
• Log P: 2.7601323
• Molar Refractivity: 62.6919 cm^3
• Polarizability: 25.019192 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