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

• ChemBase ID: 35679
• Molecular Formular: C18H24O4S
• Molecular Mass: 336.44576
• Monoisotopic Mass: 336.13953025
• SMILES: c12c(OC3(CC1SCC(=O)O)CCCCC3)ccc(c2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)C(SCC(=O)O)CC1(O2)CCCCC1
• InChI: InChI=1S/C18H24O4S/c1-2-21-13-6-7-15-14(10-13)16(23-12-17(19)20)11-18(22-15)8-4-3-5-9-18/h6-7,10,16H,2-5,8-9,11-12H2,1H3,(H,19,20)
• InChIKey: KDGKBABKPKPYHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-ethoxy-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-ylsulfanyl}acetic acid
• IUPAC Traditional name: {6-ethoxy-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-ylsulfanyl}acetic acid
• Synonyms: [(6-Ethoxy-3,4-dihydrospiro[chromene-2,1'-cyclohexan]-4-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD12027341
• PubChem SID: 160998986
• PubChem CID: 4126487

CALCULATED PROPERTIES

• Acid pKa: 3.94301
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0555847
• LogD (pH = 7.4): 0.4290125
• Log P: 3.6198525
• Molar Refractivity: 90.9803 cm^3
• Polarizability: 35.904057 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false