8-methoxy-12-methyl-11-(4-nitrobenzoyl)-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene

• ChemBase ID: 224091
• Molecular Formular: C20H18N2O6
• Molecular Mass: 382.36672
• Monoisotopic Mass: 382.11648631
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C20H18N2O6/c1-21-8-7-13-9-17-20(28-11-27-17)19(26-2)15(13)10-16(21)18(23)12-3-5-14(6-4-12)22(24)25/h3-6,9-10H,7-8,11H2,1-2H3
• InChIKey: OSDDFPVZXWKIOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-12-methyl-11-(4-nitrobenzoyl)-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene
• IUPAC Traditional name: 8-methoxy-12-methyl-11-(4-nitrobenzoyl)-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene

Database IDs

• PubChem SID: 164280001
• PubChem CID: 49652723

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.9931798
• LogD (pH = 7.4): 2.99552
• Log P: 2.99555
• Molar Refractivity: 103.4356 cm^3
• Polarizability: 38.08446 Å^3
• Polar Surface Area: 93.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds