methyl 3-(3-hydroxy-6-{[(3-methoxyphenyl)sulfanyl]methyl}-4-oxo-4H-pyran-2-yl)-5-methylhexanoate

• ChemBase ID: 227909
• Molecular Formular: C21H26O6S
• Molecular Mass: 406.49254
• Monoisotopic Mass: 406.14500955
• SMILES: c1(c(c(=O)cc(o1)CSc1cc(OC)ccc1)O)C(CC(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)CC(c1oc(CSc2cccc(c2)OC)cc(=O)c1O)CC(C)C
• InChI: InChI=1S/C21H26O6S/c1-13(2)8-14(9-19(23)26-4)21-20(24)18(22)11-16(27-21)12-28-17-7-5-6-15(10-17)25-3/h5-7,10-11,13-14,24H,8-9,12H2,1-4H3
• InChIKey: KDUUZUBPJKNZMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3-hydroxy-6-{[(3-methoxyphenyl)sulfanyl]methyl}-4-oxo-4H-pyran-2-yl)-5-methylhexanoate
• IUPAC Traditional name: methyl 3-(3-hydroxy-6-{[(3-methoxyphenyl)sulfanyl]methyl}-4-oxopyran-2-yl)-5-methylhexanoate

Database IDs

• PubChem SID: 164283819
• PubChem CID: 71755028

CALCULATED PROPERTIES

• Acid pKa: 9.173022
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7380545
• LogD (pH = 7.4): 3.7308855
• Log P: 3.7381465
• Molar Refractivity: 112.0885 cm^3
• Polarizability: 42.63321 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds