10,10,12,15-tetramethyl-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),11,13(17),14-pentaene-4,6,8-trione

• ChemBase ID: 215056
• Molecular Formular: C19H17NO4
• Molecular Mass: 323.34258
• Monoisotopic Mass: 323.11575803
• SMILES: n12c(=O)c3c(c4c1c(C(=CC2(C)C)C)cc(c4)C)OC(=O)CC3=O
• Canonical SMILES: O=C1CC(=O)c2c(O1)c1cc(C)cc3c1n(c2=O)C(C)(C)C=C3C
• InChI: InChI=1S/C19H17NO4/c1-9-5-11-10(2)8-19(3,4)20-16(11)12(6-9)17-15(18(20)23)13(21)7-14(22)24-17/h5-6,8H,7H2,1-4H3
• InChIKey: MSSZXXGWMWWTAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,10,12,15-tetramethyl-3-oxa-9-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),11,13(17),14-pentaene-4,6,8-trione
• IUPAC Traditional name: 10,10,12,15-tetramethyl-3-oxa-9-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),11,13(17),14-pentaene-4,6,8-trione

Database IDs

• PubChem SID: 164270966
• PubChem CID: 7097135

CALCULATED PROPERTIES

• Acid pKa: 2.295724
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.37694284
• LogD (pH = 7.4): -0.657021
• Log P: 2.5220413
• Molar Refractivity: 90.0181 cm^3
• Polarizability: 33.70132 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Derivatives & analogs of Natural Compounds