methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

• ChemBase ID: 197763
• Molecular Formular: C11H16O4
• Molecular Mass: 212.24234
• Monoisotopic Mass: 212.10485899
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)OC
• Canonical SMILES: COC(=O)C12CCC(C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C11H16O4/c1-9(2)10(3)5-6-11(9,8(13)14-4)15-7(10)12/h5-6H2,1-4H3
• InChIKey: JYUDOMSPXHSDIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• IUPAC Traditional name: methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

Database IDs

• PubChem SID: 164253673
• PubChem CID: 558180

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8743529
• LogD (pH = 7.4): 1.8743529
• Log P: 1.8743529
• Molar Refractivity: 51.6864 cm^3
• Polarizability: 21.126787 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds