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

• ChemBase ID: 187021
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: C1(C(=O)N(c2c1cccc2)C)(C1C(=O)CC(OC1)(C)C)O
• Canonical SMILES: O=C1CC(C)(C)OCC1C1(O)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C16H19NO4/c1-15(2)8-13(18)11(9-21-15)16(20)10-6-4-5-7-12(10)17(3)14(16)19/h4-7,11,20H,8-9H2,1-3H3
• InChIKey: LUUDDMFQLMETMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242931
• PubChem CID: 2871812

CALCULATED PROPERTIES

• Acid pKa: 11.447402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8823719
• LogD (pH = 7.4): 0.88233346
• Log P: 0.8823724
• Molar Refractivity: 76.6365 cm^3
• Polarizability: 29.886877 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds