methyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate

• ChemBase ID: 113498
• Molecular Formular: C12H20O3
• Molecular Mass: 212.2854
• Monoisotopic Mass: 212.1412445
• SMILES: C12(C(C(C(C1)O)(CC2)C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C12CCC(C2(C)C)(C(C1)O)C
• InChI: InChI=1S/C12H20O3/c1-10(2)11(3)5-6-12(10,7-8(11)13)9(14)15-4/h8,13H,5-7H2,1-4H3
• InChIKey: AHPQOPKHAHUIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
• IUPAC Traditional name: methyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
• Synonyms: 3-Hydroxy-4,7,7-trimethyl-bicyclo[2.2.1]heptane-1-carboxylic acid methyl ester

Database IDs

• CAS Number: 139615-62-6
• PubChem SID: 162100173
• PubChem CID: 2770861

CALCULATED PROPERTIES

• Acid pKa: 14.653711
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6270916
• LogD (pH = 7.4): 1.6270916
• Log P: 1.6270916
• Molar Refractivity: 56.2757 cm^3
• Polarizability: 22.771973 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.781

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds