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

• ChemBase ID: 227936
• Molecular Formular: C23H22O7S
• Molecular Mass: 442.48158
• Monoisotopic Mass: 442.10862404
• SMILES: c1(c(c(=O)cc(o1)CSc1c(OC)cccc1)O)C(CC(=O)OC)c1ccc(cc1)O
• Canonical SMILES: COC(=O)CC(c1oc(CSc2ccccc2OC)cc(=O)c1O)c1ccc(cc1)O
• InChI: InChI=1S/C23H22O7S/c1-28-19-5-3-4-6-20(19)31-13-16-11-18(25)22(27)23(30-16)17(12-21(26)29-2)14-7-9-15(24)10-8-14/h3-11,17,24,27H,12-13H2,1-2H3
• InChIKey: BRIFMAMZWZDHRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283846
• PubChem CID: 71755057

CALCULATED PROPERTIES

• Acid pKa: 8.806192
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3920145
• LogD (pH = 7.4): 3.3754318
• Log P: 3.3922288
• Molar Refractivity: 120.4138 cm^3
• Polarizability: 45.477825 Å^3
• Polar Surface Area: 102.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds