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

• ChemBase ID: 228156
• Molecular Formular: C23H22O7S
• Molecular Mass: 442.48158
• Monoisotopic Mass: 442.10862404
• SMILES: c1(c(c(=O)cc(o1)CSc1ccccc1)O)C(c1cc(c(cc1)OC)O)CC(=O)OC
• Canonical SMILES: COC(=O)CC(c1oc(CSc2ccccc2)cc(=O)c1O)c1ccc(c(c1)O)OC
• InChI: InChI=1S/C23H22O7S/c1-28-20-9-8-14(10-18(20)24)17(12-21(26)29-2)23-22(27)19(25)11-15(30-23)13-31-16-6-4-3-5-7-16/h3-11,17,24,27H,12-13H2,1-2H3
• InChIKey: HBHDJQWPQBCLBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284066
• PubChem CID: 71755273

CALCULATED PROPERTIES

• Acid pKa: 8.943543
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3920727
• LogD (pH = 7.4): 3.3799589
• Log P: 3.3922288
• Molar Refractivity: 120.4138 cm^3
• Polarizability: 45.473656 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