5-{[(4E)-6,6-dimethyl-4-(2-phenylhydrazin-1-ylidene)oxan-3-yl]methyl}-2,2-dimethyloxan-4-one

• ChemBase ID: 201345
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: C\1(=N\Nc2ccccc2)/C(CC2C(=O)CC(OC2)(C)C)COC(C1)(C)C
• Canonical SMILES: O=C1CC(C)(C)OCC1CC1COC(C/C/1=N\Nc1ccccc1)(C)C
• InChI: InChI=1S/C21H30N2O3/c1-20(2)11-18(23-22-17-8-6-5-7-9-17)15(13-25-20)10-16-14-26-21(3,4)12-19(16)24/h5-9,15-16,22H,10-14H2,1-4H3/b23-18+
• InChIKey: HPBUPLSCXWKXPB-PTGBLXJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4E)-6,6-dimethyl-4-(2-phenylhydrazin-1-ylidene)oxan-3-yl]methyl}-2,2-dimethyloxan-4-one
• IUPAC Traditional name: 5-{[(4E)-6,6-dimethyl-4-(2-phenylhydrazin-1-ylidene)oxan-3-yl]methyl}-2,2-dimethyloxan-4-one

Database IDs

• PubChem SID: 164257255
• PubChem CID: 6305731

CALCULATED PROPERTIES

• Acid pKa: 16.678192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.788601
• LogD (pH = 7.4): 3.892891
• Log P: 3.9018714
• Molar Refractivity: 103.5733 cm^3
• Polarizability: 39.810066 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds