(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyl-2H-furan-2-yl]oxy]oxane-2-carboxylic acid

C23H22O11S — CID 71720245

About (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyl-2H-furan-2-yl]oxy]oxane-2-carboxylic acid

(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyl-2H-furan-2-yl]oxy]oxane-2-carboxylic acid (PubChem CID 71720245) has the molecular formula C23H22O11S and a molecular weight of 506.49 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyl-2H-furan-2-yl]oxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyl-2H-furan-2-yl]oxy]oxane-2-carboxylic acid
• PubChem CID: 71720245
• Molecular Formula: C23H22O11S
• Molecular Weight: 506.49 g/mol
• Exact Mass: 506.09
• IUPAC Name: (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyl-2H-furan-2-yl]oxy]oxane-2-carboxylic acid
• SMILES: CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)cc1
• InChI: InChI=1S/C23H22O11S/c1-35(30,31)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)21(29)33-22(15)34-23-18(26)16(24)17(25)19(32-23)20(27)28/h2-10,16-19,22-26H,1H3,(H,27,28)/t16-,17-,18-,19+,22?,23-/m0/s1
• InChIKey: LHTQNDXIYIUWMV-JJCLBSHFSA-N
• XLogP: -0.21
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.49
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyl-2H-furan-2-yl]oxy]oxane-2-carboxylic acid?

The IUPAC name of (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyl-2H-furan-2-yl]oxy]oxane-2-carboxylic acid (CID 71720245) is (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyl-2H-furan-2-yl]oxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyl-2H-furan-2-yl]oxy]oxane-2-carboxylic acid?

The canonical SMILES for (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyl-2H-furan-2-yl]oxy]oxane-2-carboxylic acid is CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O)cc1.

What is the InChIKey of (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyl-2H-furan-2-yl]oxy]oxane-2-carboxylic acid?

The InChIKey is LHTQNDXIYIUWMV-JJCLBSHFSA-N. The full InChI is InChI=1S/C23H22O11S/c1-35(30,31)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)21(29)33-22(15)34-23-18(26)16(24)17(25)19(32-23)20(27)28/h2-10,16-19,22-26H,1H3,(H,27,28)/t16-,17-,18-,19+,22?,23-/m0/s1.

What are the key properties of (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyl-2H-furan-2-yl]oxy]oxane-2-carboxylic acid?

(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyl-2H-furan-2-yl]oxy]oxane-2-carboxylic acid has a molecular weight of 506.49 g/mol, XLogP of -0.21, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyl-2H-furan-2-yl]oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 71720245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).