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

C23H22O11S — CID 101079919

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenoxy]oxane-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3)C(=O)OC2)cc1
InChIInChI=1S/C23H22O11S/c1-35(30,31)14-8-4-11(5-9-14)15-10-32-22(29)16(15)12-2-6-13(7-3-12)33-23-19(26)17(24)18(25)20(34-23)21(27)28/h2-9,17-20,23-26H,10H2,1H3,(H,27,28)/t17-,18-,19+,20-,23+/m0/s1
InChIKeyPVWMFNOEZMRTFY-BPDSMXLESA-N
MW506.49 g/mol
LogP-0.17
Rot. Bonds6

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

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenoxy]oxane-2-carboxylic acid (PubChem CID 101079919) 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-[4-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenoxy]oxane-2-carboxylic acid
PubChem CID101079919
Molecular FormulaC23H22O11S
Molecular Weight506.49 g/mol
Exact Mass506.09
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenoxy]oxane-2-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3)C(=O)OC2)cc1
InChIInChI=1S/C23H22O11S/c1-35(30,31)14-8-4-11(5-9-14)15-10-32-22(29)16(15)12-2-6-13(7-3-12)33-23-19(26)17(24)18(25)20(34-23)21(27)28/h2-9,17-20,23-26H,10H2,1H3,(H,27,28)/t17-,18-,19+,20-,23+/m0/s1
InChIKeyPVWMFNOEZMRTFY-BPDSMXLESA-N
XLogP-0.17
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 ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenoxy]oxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenoxy]oxane-2-carboxylic acid (CID 101079919) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenoxy]oxane-2-carboxylic acid is CS(=O)(=O)c1ccc(C2=C(c3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3)C(=O)OC2)cc1.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenoxy]oxane-2-carboxylic acid?
The InChIKey is PVWMFNOEZMRTFY-BPDSMXLESA-N. The full InChI is InChI=1S/C23H22O11S/c1-35(30,31)14-8-4-11(5-9-14)15-10-32-22(29)16(15)12-2-6-13(7-3-12)33-23-19(26)17(24)18(25)20(34-23)21(27)28/h2-9,17-20,23-26H,10H2,1H3,(H,27,28)/t17-,18-,19+,20-,23+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenoxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 506.49 g/mol, XLogP of -0.17, 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-[4-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 101079919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).