3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-5-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 185688
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: C1(C(=O)Nc2c1cc(cc2)C)(C1C(=O)CC(OC1)(C)C)O
• Canonical SMILES: Cc1ccc2c(c1)C(O)(C(=O)N2)C1COC(CC1=O)(C)C
• InChI: InChI=1S/C16H19NO4/c1-9-4-5-12-10(6-9)16(20,14(19)17-12)11-8-21-15(2,3)7-13(11)18/h4-6,11,20H,7-8H2,1-3H3,(H,17,19)
• InChIKey: XNHZGZZHBFCLPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-5-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-(6,6-dimethyl-4-oxooxan-3-yl)-3-hydroxy-5-methyl-1H-indol-2-one

Database IDs

• PubChem SID: 164241598
• PubChem CID: 2880229

CALCULATED PROPERTIES

• Acid pKa: 11.410725
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5317272
• LogD (pH = 7.4): 1.5316857
• Log P: 1.5317277
• Molar Refractivity: 78.5618 cm^3
• Polarizability: 29.812433 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds