6-(1-acetyl-1H-indol-3-yl)-4-hydroxy-3,5,5-trimethyl-5,6-dihydro-2H-pyran-2-one

• ChemBase ID: 198370
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: c1(C2C(C(=C(C(=O)O2)C)O)(C)C)cn(c2c1cccc2)C(=O)C
• Canonical SMILES: CC1=C(O)C(C(OC1=O)c1cn(c2c1cccc2)C(=O)C)(C)C
• InChI: InChI=1S/C18H19NO4/c1-10-15(21)18(3,4)16(23-17(10)22)13-9-19(11(2)20)14-8-6-5-7-12(13)14/h5-9,16,21H,1-4H3
• InChIKey: CDLCKCRMKMNNOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-acetyl-1H-indol-3-yl)-4-hydroxy-3,5,5-trimethyl-5,6-dihydro-2H-pyran-2-one
• IUPAC Traditional name: 6-(1-acetylindol-3-yl)-4-hydroxy-3,5,5-trimethyl-6H-pyran-2-one

Database IDs

• PubChem SID: 164254280
• PubChem CID: 54676087

CALCULATED PROPERTIES

• Acid pKa: 6.9676204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4812195
• LogD (pH = 7.4): 1.9271692
• Log P: 2.4957654
• Molar Refractivity: 85.7611 cm^3
• Polarizability: 34.408268 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Keto-Enol
• Classification: Derivatives & analogs of Natural Compounds