10,10,12-trimethyl-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: 215849
• Molecular Formular: C18H15NO4
• Molecular Mass: 309.316
• Monoisotopic Mass: 309.10010797
• SMILES: c12c(=O)n3c4c(c1OC(=O)CC2=O)cccc4C(=CC3(C)C)C
• Canonical SMILES: O=C1CC(=O)c2c(O1)c1cccc3c1n(c2=O)C(C)(C)C=C3C
• InChI: InChI=1S/C18H15NO4/c1-9-8-18(2,3)19-15-10(9)5-4-6-11(15)16-14(17(19)22)12(20)7-13(21)23-16/h4-6,8H,7H2,1-3H3
• InChIKey: RXLWZKAZTYFGAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,10,12-trimethyl-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-trimethyl-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: 164271759
• PubChem CID: 7097405

CALCULATED PROPERTIES

• Acid pKa: 2.2955766
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.89024925
• LogD (pH = 7.4): -1.1704396
• Log P: 2.0086198
• Molar Refractivity: 84.9769 cm^3
• Polarizability: 31.940367 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Rare Derivatives of Natural Compounds