2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}acetic acid

• ChemBase ID: 59836
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c12c(C(=O)CC3(O1)CCN(C(=O)C)CC3)ccc(c2)OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc2c(c1)OC1(CC2=O)CCN(CC1)C(=O)C
• InChI: InChI=1S/C17H19NO6/c1-11(19)18-6-4-17(5-7-18)9-14(20)13-3-2-12(8-15(13)24-17)23-10-16(21)22/h2-3,8H,4-7,9-10H2,1H3,(H,21,22)
• InChIKey: XKRPWUYLQYOWEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}acetic acid
• IUPAC Traditional name: {1'-acetyl-4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-7-yloxy}acetic acid
• Synonyms: [(1'-Acetyl-4-oxo-3,4-dihydrospiro[chromene-2,4'-piperidin]-7-yl)oxy]acetic acid; 2-((1'-acetyl-4-oxospiro[chroman-2,4'-piperidin]-7-yl)oxy)acetic acid

Database IDs

• MDL Number: MFCD08741823
• PubChem SID: 162064599
• PubChem CID: 16394682

CALCULATED PROPERTIES

• Acid pKa: 3.1119547
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5503597
• LogD (pH = 7.4): -3.6503735
• Log P: -0.19065495
• Molar Refractivity: 83.224 cm^3
• Polarizability: 32.366306 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds