methyl (4E)-4-(ethoxyimino)-6,6-dimethyl-1-oxo-3-propyl-1H,4H,5H,6H,6aH-cyclopenta[c]furan-6a-carboxylate

• ChemBase ID: 202622
• Molecular Formular: C16H23NO5
• Molecular Mass: 309.35752
• Monoisotopic Mass: 309.15762284
• SMILES: C12(C(=C(OC1=O)CCC)/C(=N/OCC)/CC2(C)C)C(=O)OC
• Canonical SMILES: CCO/N=C/1\CC(C2(C1=C(CCC)OC2=O)C(=O)OC)(C)C
• InChI: InChI=1S/C16H23NO5/c1-6-8-11-12-10(17-21-7-2)9-15(3,4)16(12,13(18)20-5)14(19)22-11/h6-9H2,1-5H3/b17-10+
• InChIKey: DVRGVEDTRGDDLT-LICLKQGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4E)-4-(ethoxyimino)-6,6-dimethyl-1-oxo-3-propyl-1H,4H,5H,6H,6aH-cyclopenta[c]furan-6a-carboxylate
• IUPAC Traditional name: methyl (6E)-6-(ethoxyimino)-4,4-dimethyl-3-oxo-1-propyl-5H-cyclopenta[c]furan-3a-carboxylate

Database IDs

• PubChem SID: 164258532
• PubChem CID: 6382548

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.525265
• LogD (pH = 7.4): 2.5257769
• Log P: 2.5257833
• Molar Refractivity: 80.7574 cm^3
• Polarizability: 31.507122 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds