methyl 2-{4-oxo-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-7-yloxy}acetate

• ChemBase ID: 122588
• Molecular Formular: C17H20O5
• Molecular Mass: 304.3377
• Monoisotopic Mass: 304.13107374
• SMILES: c12c(C(=O)CC3(O1)CCCCC3)ccc(c2)OCC(=O)OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1)OC1(CC2=O)CCCCC1
• InChI: InChI=1S/C17H20O5/c1-20-16(19)11-21-12-5-6-13-14(18)10-17(22-15(13)9-12)7-3-2-4-8-17/h5-6,9H,2-4,7-8,10-11H2,1H3
• InChIKey: SRUFYYDHPARFSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-oxo-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-7-yloxy}acetate
• IUPAC Traditional name: methyl 2-{4-oxo-3H-spiro[1-benzopyran-2,1'-cyclohexane]-7-yloxy}acetate
• Synonyms: methyl 2-((4-oxospiro[chroman-2,1'-cyclohexan]-7-yl)oxy)acetate

Database IDs

• PubChem SID: 162216941
• PubChem CID: 15616952

CALCULATED PROPERTIES

• Acid pKa: 14.795242
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5008092
• LogD (pH = 7.4): 2.5008092
• Log P: 2.5008092
• Molar Refractivity: 79.285 cm^3
• Polarizability: 31.330618 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true