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

• ChemBase ID: 311463
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: C1(C(=O)Nc2c1cccc2)(C1OC(CCC1=O)(C)C)O
• Canonical SMILES: O=C1CCC(OC1C1(O)C(=O)Nc2c1cccc2)(C)C
• InChI: InChI=1S/C15H17NO4/c1-14(2)8-7-11(17)12(20-14)15(19)9-5-3-4-6-10(9)16-13(15)18/h3-6,12,19H,7-8H2,1-2H3,(H,16,18)
• InChIKey: QXTJREVNZXWUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,6-dimethyl-3-oxooxan-2-yl)-3-hydroxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-(6,6-dimethyl-3-oxooxan-2-yl)-3-hydroxy-1H-indol-2-one
• Synonyms: 3-(6,6-dimethyl-3-oxotetrahydro-2H-pyran-2-yl)-3-hydroxy-1,3-dihydro-2H-indol-2-one

Database IDs

• CAS Number: 361179-31-9
• MDL Number: MFCD01988588

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3295918
• LogD (pH = 7.4): 1.329424
• Log P: 1.3295939
• Molar Refractivity: 73.2646 cm^3
• Polarizability: 28.053741 Å^3
• Polar Surface Area: 75.63 Å^2