methyl (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: 201016
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OC)C=C3)CN(C1=O)CC1OCCC1
• Canonical SMILES: COC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CC1CCCO1)O2
• InChI: InChI=1S/C15H19NO5/c1-19-14(18)11-10-4-5-15(21-10)8-16(13(17)12(11)15)7-9-3-2-6-20-9/h4-5,9-12H,2-3,6-8H2,1H3/t9?,10-,11?,12+,15-/m1/s1
• InChIKey: XXSHSQUHWOLXHX-FQXOEZIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (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: methyl (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: 164256926
• PubChem CID: 16399769

CALCULATED PROPERTIES

• Acid pKa: 16.081406
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.27998793
• LogD (pH = 7.4): -0.2799879
• Log P: -0.2799879
• Molar Refractivity: 72.9753 cm^3
• Polarizability: 28.662369 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds