1-{7,8-dihydroxy-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase ID: 119745
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: c12c(c(ccc2CCC2(O1)CCN(C(=O)C)CC2)O)O
• Canonical SMILES: CC(=O)N1CCC2(CC1)CCc1c(O2)c(O)c(cc1)O
• InChI: InChI=1S/C15H19NO4/c1-10(17)16-8-6-15(7-9-16)5-4-11-2-3-12(18)13(19)14(11)20-15/h2-3,18-19H,4-9H2,1H3
• InChIKey: MXLPMMBGLXKPAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7,8-dihydroxy-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC Traditional name: 1-{7,8-dihydroxy-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-1'-yl}ethanone
• Synonyms: 1-(7,8-dihydroxyspiro[chroman-2,4'-piperidin]-1'-yl)ethanone

Database IDs

• PubChem SID: 162108129
• PubChem CID: 16394679

CALCULATED PROPERTIES

• Acid pKa: 9.836797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.87034965
• LogD (pH = 7.4): 0.86879516
• Log P: 0.87037027
• Molar Refractivity: 74.0055 cm^3
• Polarizability: 28.498314 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds