9,11,11-trimethyl-3,5-dioxa-12-azatetracyclo[6.6.1.02,6.012,15]pentadeca-1(15),2(6),7,9-tetraene-13,14-dione

• ChemBase ID: 211727
• Molecular Formular: C15H13NO4
• Molecular Mass: 271.26802
• Monoisotopic Mass: 271.0844579
• SMILES: N12C(=O)C(=O)c3c1c(C(=CC2(C)C)C)cc1c3OCO1
• Canonical SMILES: CC1=CC(C)(C)N2c3c1cc1OCOc1c3C(=O)C2=O
• InChI: InChI=1S/C15H13NO4/c1-7-5-15(2,3)16-11-8(7)4-9-13(20-6-19-9)10(11)12(17)14(16)18/h4-5H,6H2,1-3H3
• InChIKey: PGWCCJVOSXQDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,11,11-trimethyl-3,5-dioxa-12-azatetracyclo[6.6.1.0^2,^6.0^1^2,^1^5]pentadeca-1(15),2(6),7,9-tetraene-13,14-dione
• IUPAC Traditional name: 9,11,11-trimethyl-3,5-dioxa-12-azatetracyclo[6.6.1.0^2,^6.0^1^2,^1^5]pentadeca-1(15),2(6),7,9-tetraene-13,14-dione

Database IDs

• PubChem SID: 164267637
• PubChem CID: 3156655

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7965324
• LogD (pH = 7.4): 1.7965324
• Log P: 1.7965324
• Molar Refractivity: 71.57 cm^3
• Polarizability: 27.180195 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds