2-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]-2,3-dihydro-1H-isoindole; oxalic acid

• ChemBase ID: 214704
• Molecular Formular: C25H39NO5
• Molecular Mass: 433.58086
• Monoisotopic Mass: 433.28282335
• SMILES: N1(Cc2c(C1)cccc2)CCC(C1CC(OCC1)(C)C)CCC(C)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CC(CCC(C1CCOC(C1)(C)C)CCN1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C23H37NO.C2H2O4/c1-18(2)9-10-19(20-12-14-25-23(3,4)15-20)11-13-24-16-21-7-5-6-8-22(21)17-24;3-1(4)2(5)6/h5-8,18-20H,9-17H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: AHTKEOIVAVEQTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]-2,3-dihydro-1H-isoindole; oxalic acid
• IUPAC Traditional name: 2-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]-1,3-dihydroisoindole; oxalic acid

Database IDs

• PubChem SID: 164270614
• PubChem CID: 44668025

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5814772
• LogD (pH = 7.4): 4.3216853
• Log P: 5.503736
• Molar Refractivity: 107.685 cm^3
• Polarizability: 42.449074 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Derivatives & analogs of Natural Compounds