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

• ChemBase ID: 185861
• Molecular Formular: C15H16BrNO4
• Molecular Mass: 354.19584
• Monoisotopic Mass: 353.02627
• SMILES: C1(C(=O)Nc2c1cc(cc2)Br)(C1C(=O)CC(OC1)(C)C)O
• Canonical SMILES: Brc1ccc2c(c1)C(O)(C(=O)N2)C1COC(CC1=O)(C)C
• InChI: InChI=1S/C15H16BrNO4/c1-14(2)6-12(18)10(7-21-14)15(20)9-5-8(16)3-4-11(9)17-13(15)19/h3-5,10,20H,6-7H2,1-2H3,(H,17,19)
• InChIKey: VKDTYZYFTAYPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241771
• PubChem CID: 2880242

CALCULATED PROPERTIES

• Acid pKa: 11.309597
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7870582
• LogD (pH = 7.4): 1.787006
• Log P: 1.787059
• Molar Refractivity: 81.1434 cm^3
• Polarizability: 30.947958 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