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

• ChemBase ID: 202930
• Molecular Formular: C21H29NO3
• Molecular Mass: 343.45986
• Monoisotopic Mass: 343.21474379
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCC1(CC(OCC1)(CC)C)C(C)C
• Canonical SMILES: CCC1(C)OCCC(C1)(CCN1C(=O)c2c(C1=O)cccc2)C(C)C
• InChI: InChI=1S/C21H29NO3/c1-5-20(4)14-21(15(2)3,11-13-25-20)10-12-22-18(23)16-8-6-7-9-17(16)19(22)24/h6-9,15H,5,10-14H2,1-4H3
• InChIKey: BEJITXVNDNZAGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258840
• PubChem CID: 3747046

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9568098
• LogD (pH = 7.4): 3.9568098
• Log P: 3.9568098
• Molar Refractivity: 99.3887 cm^3
• Polarizability: 38.029076 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds