ethyl 2-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraen-11-yl}-2-oxoacetate

• ChemBase ID: 224224
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)C1=Cc2c(CCN1C)cc1c(c2OC)OCO1
• InChI: InChI=1S/C17H19NO6/c1-4-22-17(20)14(19)12-8-11-10(5-6-18(12)2)7-13-16(15(11)21-3)24-9-23-13/h7-8H,4-6,9H2,1-3H3
• InChIKey: BFTZOOKIHAOTNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraen-11-yl}-2-oxoacetate
• IUPAC Traditional name: ethyl 2-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraen-11-yl}-2-oxoacetate

Database IDs

• PubChem SID: 164280134
• PubChem CID: 51052209

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3263164
• LogD (pH = 7.4): 2.3265784
• Log P: 2.3265817
• Molar Refractivity: 87.1575 cm^3
• Polarizability: 32.96325 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds