2-{4-oxo-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-6-yloxy}acetic acid

• ChemBase ID: 35008
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: c12C(=O)CC3(Oc1ccc(c2)OCC(=O)O)CCCCC3
• Canonical SMILES: OC(=O)COc1ccc2c(c1)C(=O)CC1(O2)CCCCC1
• InChI: InChI=1S/C16H18O5/c17-13-9-16(6-2-1-3-7-16)21-14-5-4-11(8-12(13)14)20-10-15(18)19/h4-5,8H,1-3,6-7,9-10H2,(H,18,19)
• InChIKey: DHVARIMZVITILK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-oxo-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-6-yloxy}acetic acid
• IUPAC Traditional name: {4-oxo-3H-spiro[1-benzopyran-2,1'-cyclohexane]-6-yloxy}acetic acid
• Synonyms: [(4-Oxo-3,4-dihydrospiro[chromene-2,1'-cyclohexan]-6-yl)oxy]acetic acid

Database IDs

• MDL Number: MFCD03830327
• PubChem SID: 160998315
• PubChem CID: 3470700

CALCULATED PROPERTIES

• Acid pKa: 2.8862348
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.21013664
• LogD (pH = 7.4): -1.131722
• Log P: 2.3549151
• Molar Refractivity: 74.5159 cm^3
• Polarizability: 29.25268 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false