2-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 202674
• Molecular Formular: C22H31NO3
• Molecular Mass: 357.48644
• Monoisotopic Mass: 357.23039386
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCC1(CC(OCC1)(C)C)CCC(C)C
• Canonical SMILES: CC(CCC1(CCOC(C1)(C)C)CCN1C(=O)c2c(C1=O)cccc2)C
• InChI: InChI=1S/C22H31NO3/c1-16(2)9-10-22(12-14-26-21(3,4)15-22)11-13-23-19(24)17-7-5-6-8-18(17)20(23)25/h5-8,16H,9-15H2,1-4H3
• InChIKey: OVYLWDWWNUZWFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}isoindole-1,3-dione

Database IDs

• PubChem SID: 164258584
• PubChem CID: 4272110

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.323425
• LogD (pH = 7.4): 4.323425
• Log P: 4.323425
• Molar Refractivity: 104.0667 cm^3
• Polarizability: 39.86996 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds