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

C23H22O11S — CID 102009173

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyl-2H-furan-2-yl]oxy]oxane-2-carboxylic acid
SMILESCS(=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
InChIInChI=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
InChIKeyLHTQNDXIYIUWMV-DYIMPDSMSA-N
MW506.49 g/mol
LogP-0.21
Rot. Bonds6

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

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyl-2H-furan-2-yl]oxy]oxane-2-carboxylic acid (PubChem CID 102009173) has the molecular formula C23H22O11S and a molecular weight of 506.49 g/mol. Its IUPAC name is (2S,3S,4S,5R,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(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyl-2H-furan-2-yl]oxy]oxane-2-carboxylic acid
PubChem CID102009173
Molecular FormulaC23H22O11S
Molecular Weight506.49 g/mol
Exact Mass506.09
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyl-2H-furan-2-yl]oxy]oxane-2-carboxylic acid
SMILESCS(=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
InChIInChI=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
InChIKeyLHTQNDXIYIUWMV-DYIMPDSMSA-N
XLogP-0.21
TPSA176.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,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 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyl-2H-furan-2-yl]oxy]oxane-2-carboxylic acid (CID 102009173) is (2S,3S,4S,5R,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 (2S,3S,4S,5R,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 (2S,3S,4S,5R,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 (2S,3S,4S,5R,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-DYIMPDSMSA-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 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[3-(4-methylsulfonylphenyl)-5-oxo-4-phenyl-2H-furan-2-yl]oxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R,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 (2S,3S,4S,5R,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 102009173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).