methyl (3R,5S,7s)-adamantane-1-carboxylate

• ChemBase ID: 159532
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: [C@@H]12C[C@H]3CC(C1)(C[C@@H](C2)C3)C(=O)OC
• Canonical SMILES: COC(=O)C12C[C@@H]3C[C@H](C2)C[C@H](C1)C3
• InChI: InChI=1S/C12H18O2/c1-14-11(13)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3/t8-,9+,10-,12?
• InChIKey: CLYOOVNORYNXMD-ZKHKKYNHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R,5S,7s)-adamantane-1-carboxylate
• IUPAC Traditional name: methyl (3R,5S,7s)-adamantane-1-carboxylate
• Synonyms: Tricyclo[3.3.1.13,7]decane-1-carboxylic Acid Methyl Ester; 1-(Methoxycarbonyl)adamantane; 1-Carbomethoxyadamantane; Methyl 1-Adamantanecarboxylate; Methyl 1-Adamantylcarboxylate; Methyl 1-Adamantylformate; 1-Adamantanecarboxylic Acid Methyl Ester

Database IDs

• CAS Number: 711-01-3
• PubChem SID: 162253667
• PubChem CID: 136553

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5256703
• LogD (pH = 7.4): 2.5256703
• Log P: 2.5256703
• Molar Refractivity: 53.1574 cm^3
• Polarizability: 21.411034 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - A208000

A derivative of 1-Adamantanecarboxylic Acid.