15-methoxy-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: 216022
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: n12c(=O)c3c(c4c1c(C(=CC2(C)C)C)cc(c4)OC)OC(=O)CC3=O
• Canonical SMILES: COc1cc2C(=CC(n3c2c(c1)c1OC(=O)CC(=O)c1c3=O)(C)C)C
• InChI: InChI=1S/C19H17NO5/c1-9-8-19(2,3)20-16-11(9)5-10(24-4)6-12(16)17-15(18(20)23)13(21)7-14(22)25-17/h5-6,8H,7H2,1-4H3
• InChIKey: GSFDNVPZYLPNJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-methoxy-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: 15-methoxy-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: 164271932
• PubChem CID: 7097606

CALCULATED PROPERTIES

• Acid pKa: 2.292491
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0497429
• LogD (pH = 7.4): -1.3281546
• Log P: 1.8509486
• Molar Refractivity: 91.4401 cm^3
• Polarizability: 34.477238 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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