1-{7-hydroxy-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase ID: 59917
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: N1(C(=O)C)CCC2(Oc3cc(ccc3CC2)O)CC1
• Canonical SMILES: Oc1ccc2c(c1)OC1(CC2)CCN(CC1)C(=O)C
• InChI: InChI=1S/C15H19NO3/c1-11(17)16-8-6-15(7-9-16)5-4-12-2-3-13(18)10-14(12)19-15/h2-3,10,18H,4-9H2,1H3
• InChIKey: QAJLHPPOYDXRMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-hydroxy-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC Traditional name: 1-{7-hydroxy-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-1'-yl}ethanone
• Synonyms: 1'-Acetyl-3,4-dihydrospiro[chromene-2,4'-piperidin]-7-ol; 1-(7-hydroxyspiro[chroman-2,4'-piperidin]-1'-yl)ethanone

Database IDs

• MDL Number: MFCD08741819
• PubChem SID: 162064680
• PubChem CID: 16394678

CALCULATED PROPERTIES

• Acid pKa: 9.828415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1739146
• LogD (pH = 7.4): 1.1723285
• Log P: 1.1739355
• Molar Refractivity: 72.0246 cm^3
• Polarizability: 27.863989 Å^3
• Polar Surface Area: 49.77 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