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

• ChemBase ID: 186503
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: C1(C(=O)N(c2c1cc(cc2)C)C)(C1C(=O)CC(OC1)(C)C)O
• Canonical SMILES: Cc1ccc2c(c1)C(O)(C1COC(CC1=O)(C)C)C(=O)N2C
• InChI: InChI=1S/C17H21NO4/c1-10-5-6-13-11(7-10)17(21,15(20)18(13)4)12-9-22-16(2,3)8-14(12)19/h5-7,12,21H,8-9H2,1-4H3
• InChIKey: GJFGOBJQPAQOSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242413
• PubChem CID: 2888291

CALCULATED PROPERTIES

• Acid pKa: 11.465088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3957933
• LogD (pH = 7.4): 1.3957565
• Log P: 1.3957938
• Molar Refractivity: 81.6777 cm^3
• Polarizability: 31.646252 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