1'-acetyl-7,8-dihydroxy-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-one

• ChemBase ID: 59916
• Molecular Formular: C15H17NO5
• Molecular Mass: 291.29918
• Monoisotopic Mass: 291.11067265
• SMILES: c12c(C(=O)CC3(O2)CCN(C(=O)C)CC3)ccc(c1O)O
• Canonical SMILES: CC(=O)N1CCC2(CC1)CC(=O)c1c(O2)c(O)c(cc1)O
• InChI: InChI=1S/C15H17NO5/c1-9(17)16-6-4-15(5-7-16)8-12(19)10-2-3-11(18)13(20)14(10)21-15/h2-3,18,20H,4-8H2,1H3
• InChIKey: WLESNYPRLIPKCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-acetyl-7,8-dihydroxy-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-one
• IUPAC Traditional name: 1'-acetyl-7,8-dihydroxy-3H-spiro[1-benzopyran-2,4'-piperidine]-4-one
• Synonyms: 1'-acetyl-7,8-dihydroxyspiro[chroman-2,4'-piperidin]-4-one; 1'-Acetyl-7,8-dihydroxyspiro[chromene-2,4'-piperidin]-4(3H)-one

Database IDs

• MDL Number: MFCD08741816
• PubChem SID: 162064679
• PubChem CID: 16394675

CALCULATED PROPERTIES

• Acid pKa: 8.01202
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.11942202
• LogD (pH = 7.4): -0.21222833
• Log P: -0.11809764
• Molar Refractivity: 74.638 cm^3
• Polarizability: 28.673977 Å^3
• Polar Surface Area: 87.07 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