2-methylpropyl (1S,5R,7R)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

• ChemBase ID: 199516
• Molecular Formular: C18H25NO5
• Molecular Mass: 335.3948
• Monoisotopic Mass: 335.17327291
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OCC(C)C)C=C3)CN(C1=O)CC1OCCC1
• Canonical SMILES: CC(COC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CC1CCCO1)O2)C
• InChI: InChI=1S/C18H25NO5/c1-11(2)9-23-17(21)14-13-5-6-18(24-13)10-19(16(20)15(14)18)8-12-4-3-7-22-12/h5-6,11-15H,3-4,7-10H2,1-2H3/t12?,13-,14?,15+,18-/m1/s1
• InChIKey: VJZIHLZSWKYKRS-HCEOLYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl (1S,5R,7R)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate
• IUPAC Traditional name: 2-methylpropyl (1S,5R,7R)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate

Database IDs

• PubChem SID: 164255426
• PubChem CID: 16399415

CALCULATED PROPERTIES

• Acid pKa: 16.081099
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.96431524
• LogD (pH = 7.4): 0.9643153
• Log P: 0.9643153
• Molar Refractivity: 86.7195 cm^3
• Polarizability: 34.147556 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds