(14Z)-12,12-dimethyl-14-[(4-nitrophenyl)methylidene]-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1,5,7,9-tetraene-4,13-dione

• ChemBase ID: 185366
• Molecular Formular: C21H15NO6
• Molecular Mass: 377.3469
• Monoisotopic Mass: 377.08993721
• SMILES: C\1(=C\c2ccc([N+](=O)[O-])cc2)/c2c3oc(=O)ccc3ccc2OC(C1=O)(C)C
• Canonical SMILES: O=c1ccc2c(o1)c1c(cc2)OC(C(=O)/C/1=C\c1ccc(cc1)[N+](=O)[O-])(C)C
• InChI: InChI=1S/C21H15NO6/c1-21(2)20(24)15(11-12-3-7-14(8-4-12)22(25)26)18-16(28-21)9-5-13-6-10-17(23)27-19(13)18/h3-11H,1-2H3/b15-11-
• InChIKey: VZDXSDBCXCYQDK-PTNGSMBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (14Z)-12,12-dimethyl-14-[(4-nitrophenyl)methylidene]-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,5,7,9-tetraene-4,13-dione
• IUPAC Traditional name: (14Z)-12,12-dimethyl-14-[(4-nitrophenyl)methylidene]-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,5,7,9-tetraene-4,13-dione

Database IDs

• PubChem SID: 164241276
• PubChem CID: 1794947

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4290853
• LogD (pH = 7.4): 4.4290853
• Log P: 4.4290853
• Molar Refractivity: 102.9897 cm^3
• Polarizability: 38.148464 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds