1-benzyl-3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 186750
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: C1(C(=O)N(c2c1cccc2)Cc1ccccc1)(C1C(=O)CC(OC1)(C)C)O
• Canonical SMILES: O=C1CC(C)(C)OCC1C1(O)c2ccccc2N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C22H23NO4/c1-21(2)12-19(24)17(14-27-21)22(26)16-10-6-7-11-18(16)23(20(22)25)13-15-8-4-3-5-9-15/h3-11,17,26H,12-14H2,1-2H3
• InChIKey: RRQAIKSSQURGAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 1-benzyl-3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxyindol-2-one

Database IDs

• PubChem SID: 164242660
• PubChem CID: 655041

CALCULATED PROPERTIES

• Acid pKa: 11.4411955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.606845
• LogD (pH = 7.4): 2.606806
• Log P: 2.6068454
• Molar Refractivity: 101.2491 cm^3
• Polarizability: 39.451077 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds