methyl (1R,4S,7S,11S)-4-hydroxy-2-oxa-10-azatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylate

• ChemBase ID: 304889
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: [C@H]12[C@@H]3[C@H](NC=C1C(=O)OC)OC[C@@]3(C=C2)O
• Canonical SMILES: COC(=O)C1=CN[C@H]2[C@H]3[C@@H]1C=C[C@@]3(O)CO2
• InChI: InChI=1S/C11H13NO4/c1-15-10(13)7-4-12-9-8-6(7)2-3-11(8,14)5-16-9/h2-4,6,8-9,12,14H,5H2,1H3/t6-,8-,9-,11-/m1/s1
• InChIKey: QIGMCZARMNNIKC-PNHWDRBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,4S,7S,11S)-4-hydroxy-2-oxa-10-azatricyclo[5.3.1.0^4,^1^1]undeca-5,8-diene-8-carboxylate
• IUPAC Traditional name: methyl (1R,4S,7S,11S)-4-hydroxy-2-oxa-10-azatricyclo[5.3.1.0^4,^1^1]undeca-5,8-diene-8-carboxylate
• Synonyms: Gardenine

Database IDs

• CAS Number: 139682-36-3

CALCULATED PROPERTIES

• Acid pKa: 13.258599
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29827532
• LogD (pH = 7.4): -0.29827592
• Log P: -0.29827532
• Molar Refractivity: 55.544 cm^3
• Polarizability: 21.615711 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil

Product Information

• Purity: 98.5