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

• ChemBase ID: 119748
• Molecular Formular: C16H18O5
• Molecular Mass: 290.31112
• Monoisotopic Mass: 290.11542368
• SMILES: c12c(C(=O)CC3(O1)CCCCC3)ccc(c2)OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc2c(c1)OC1(CC2=O)CCCCC1
• InChI: InChI=1S/C16H18O5/c17-13-9-16(6-2-1-3-7-16)21-14-8-11(4-5-12(13)14)20-10-15(18)19/h4-5,8H,1-3,6-7,9-10H2,(H,18,19)
• InChIKey: YVUKQYABAYIDRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107891
• PubChem CID: 16394681

CALCULATED PROPERTIES

• Acid pKa: 3.1118152
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0047549116
• LogD (pH = 7.4): -1.104798
• Log P: 2.3549151
• Molar Refractivity: 74.5159 cm^3
• Polarizability: 29.252958 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds