1'-acetyl-7-hydroxy-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-one

• ChemBase ID: 59918
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: c12c(C(=O)CC3(O1)CCN(C(=O)C)CC3)ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)OC1(CC2=O)CCN(CC1)C(=O)C
• InChI: InChI=1S/C15H17NO4/c1-10(17)16-6-4-15(5-7-16)9-13(19)12-3-2-11(18)8-14(12)20-15/h2-3,8,18H,4-7,9H2,1H3
• InChIKey: NYDZDLACUVHREM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-acetyl-7-hydroxy-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-one
• IUPAC Traditional name: 1'-acetyl-7-hydroxy-3H-spiro[1-benzopyran-2,4'-piperidine]-4-one
• Synonyms: 1'-acetyl-7-hydroxyspiro[chroman-2,4'-piperidin]-4-one; 1'-Acetyl-7-hydroxyspiro[chromene-2,4'-piperidin]-4(3H)-one

Database IDs

• MDL Number: MFCD08741815
• PubChem SID: 162064681
• PubChem CID: 16394674

CALCULATED PROPERTIES

• Acid pKa: 7.799826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18330999
• LogD (pH = 7.4): 0.041074004
• Log P: 0.18546769
• Molar Refractivity: 72.6571 cm^3
• Polarizability: 28.023779 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds