(3aR,7aS)-2-(2-methoxyphenyl)-4,6-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

• ChemBase ID: 181265
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: N1(C(=O)[C@@H]2[C@H](C1=O)C(C=C(C2)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)C(C)C=C(C2)C
• InChI: InChI=1S/C17H19NO3/c1-10-8-11(2)15-12(9-10)16(19)18(17(15)20)13-6-4-5-7-14(13)21-3/h4-8,11-12,15H,9H2,1-3H3/t11?,12-,15+/m0/s1
• InChIKey: LSBATRZOYAFSTE-WQKBPTQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-(2-methoxyphenyl)-4,6-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: (3aR,7aS)-2-(2-methoxyphenyl)-4,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Database IDs

• PubChem SID: 164237175
• PubChem CID: 16395166

CALCULATED PROPERTIES

• Acid pKa: 16.344162
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4103343
• LogD (pH = 7.4): 2.4103343
• Log P: 2.4103343
• Molar Refractivity: 79.9149 cm^3
• Polarizability: 30.828207 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers & Conformers
• Classification: Rare Derivatives of Natural Compounds