methyl 3-(2,4-dimethoxyphenyl)-3-{3-hydroxy-4-oxo-6-[(phenylsulfanyl)methyl]-4H-pyran-2-yl}propanoate

• ChemBase ID: 227579
• Molecular Formular: C24H24O7S
• Molecular Mass: 456.50816
• Monoisotopic Mass: 456.12427411
• SMILES: c1(c(c(=O)cc(o1)CSc1ccccc1)O)C(c1c(cc(cc1)OC)OC)CC(=O)OC
• Canonical SMILES: COC(=O)CC(c1ccc(cc1OC)OC)c1oc(CSc2ccccc2)cc(=O)c1O
• InChI: InChI=1S/C24H24O7S/c1-28-15-9-10-18(21(12-15)29-2)19(13-22(26)30-3)24-23(27)20(25)11-16(31-24)14-32-17-7-5-4-6-8-17/h4-12,19,27H,13-14H2,1-3H3
• InChIKey: JCJKWCCJABCJOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,4-dimethoxyphenyl)-3-{3-hydroxy-4-oxo-6-[(phenylsulfanyl)methyl]-4H-pyran-2-yl}propanoate
• IUPAC Traditional name: methyl 3-(2,4-dimethoxyphenyl)-3-{3-hydroxy-4-oxo-6-[(phenylsulfanyl)methyl]pyran-2-yl}propanoate

Database IDs

• PubChem SID: 164283489
• PubChem CID: 71754707

CALCULATED PROPERTIES

• Acid pKa: 9.027633
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5379941
• LogD (pH = 7.4): 3.5280082
• Log P: 3.538123
• Molar Refractivity: 124.8961 cm^3
• Polarizability: 47.378605 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds