6-[(1E)-6-(5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl)-2-methylhept-1-en-1-yl]-4-methyl-5,6-dihydro-2H-pyran-2-one

• ChemBase ID: 304967
• Molecular Formular: C20H28O4
• Molecular Mass: 332.43392
• Monoisotopic Mass: 332.19875938
• SMILES: C1=C(CC(OC1=O)/C=C(/CCCC(C1=CC(=O)C(O1)(C)C)C)\C)C
• Canonical SMILES: C/C(=C\C1CC(=CC(=O)O1)C)/CCCC(C1=CC(=O)C(O1)(C)C)C
• InChI: InChI=1S/C20H28O4/c1-13(9-16-10-14(2)11-19(22)23-16)7-6-8-15(3)17-12-18(21)20(4,5)24-17/h9,11-12,15-16H,6-8,10H2,1-5H3/b13-9+
• InChIKey: AVYLUTSPDMUJIF-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1E)-6-(5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl)-2-methylhept-1-en-1-yl]-4-methyl-5,6-dihydro-2H-pyran-2-one
• IUPAC Traditional name: 6-[(1E)-6-(5,5-dimethyl-4-oxofuran-2-yl)-2-methylhept-1-en-1-yl]-4-methyl-5,6-dihydropyran-2-one
• Synonyms: Nemoralisin

Database IDs

• CAS Number: 942480-13-9

CALCULATED PROPERTIES

• Acid pKa: 17.790854
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5181756
• LogD (pH = 7.4): 4.5181756
• Log P: 4.5181756
• Molar Refractivity: 96.9058 cm^3
• Polarizability: 36.91226 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil