ethyl (1S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.01,5.06,11]heptadeca-6,8,10-triene-2-carboxylate

• ChemBase ID: 188866
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: [C@@]123C(NC(=O)C1C(=O)OCC)c1c(OC2CCCC3)cccc1
• Canonical SMILES: CCOC(=O)C1C(=O)NC2[C@@]31CCCCC3Oc1c2cccc1
• InChI: InChI=1S/C18H21NO4/c1-2-22-17(21)14-16(20)19-15-11-7-3-4-8-12(11)23-13-9-5-6-10-18(13,14)15/h3-4,7-8,13-15H,2,5-6,9-10H2,1H3,(H,19,20)/t13?,14?,15?,18-/m0/s1
• InChIKey: SEVNYVDCZGGKSS-VLVBFLKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.0^1,^5.0^6,^1^1]heptadeca-6,8,10-triene-2-carboxylate
• IUPAC Traditional name: ethyl (1S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.0^1,^5.0^6,^1^1]heptadeca-6,8,10-triene-2-carboxylate

Database IDs

• PubChem SID: 164244776
• PubChem CID: 16397200

CALCULATED PROPERTIES

• Acid pKa: 9.770469
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4183705
• LogD (pH = 7.4): 2.4165626
• Log P: 2.1850603
• Molar Refractivity: 82.938 cm^3
• Polarizability: 32.908768 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds