(2S,3S,4R,5R)-4,5,6-trihydroxy-3-sulfooxyoxane-2-carboxylic acid

C6H10O10S — CID 175717862

IUPAC(2S,3S,4R,5R)-4,5,6-trihydroxy-3-sulfooxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C6H10O10S/c7-1-2(8)6(11)15-4(5(9)10)3(1)16-17(12,13)14/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6?/m1/s1
InChIKeyRUPGFWRWLXQKDN-ISAMGBGPSA-N
MW274.20 g/mol
LogP-3.30
Rot. Bonds3

About (2S,3S,4R,5R)-4,5,6-trihydroxy-3-sulfooxyoxane-2-carboxylic acid

(2S,3S,4R,5R)-4,5,6-trihydroxy-3-sulfooxyoxane-2-carboxylic acid (PubChem CID 175717862) has the molecular formula C6H10O10S and a molecular weight of 274.20 g/mol. Its IUPAC name is (2S,3S,4R,5R)-4,5,6-trihydroxy-3-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R)-4,5,6-trihydroxy-3-sulfooxyoxane-2-carboxylic acid
PubChem CID175717862
Molecular FormulaC6H10O10S
Molecular Weight274.20 g/mol
Exact Mass274.00
IUPAC Name(2S,3S,4R,5R)-4,5,6-trihydroxy-3-sulfooxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C6H10O10S/c7-1-2(8)6(11)15-4(5(9)10)3(1)16-17(12,13)14/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6?/m1/s1
InChIKeyRUPGFWRWLXQKDN-ISAMGBGPSA-N
XLogP-3.30
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 5-3.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S,3S,4R,5R)-4,5,6-trihydroxy-3-sulfooxyoxane-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

Related Compounds

(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid
CID 70678485
(3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid
CID 88564904
[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 6602356
(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91851238
(2S,4S,5R,6S)-6-[(2S,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 58895644
(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162642258
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 5459352
(2R,3S,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91852879
(2S,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 156618380
(4S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 122632722
(2R,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 90062883
(3S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 89252286

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-4,5,6-trihydroxy-3-sulfooxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R)-4,5,6-trihydroxy-3-sulfooxyoxane-2-carboxylic acid (CID 175717862) is (2S,3S,4R,5R)-4,5,6-trihydroxy-3-sulfooxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R)-4,5,6-trihydroxy-3-sulfooxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R)-4,5,6-trihydroxy-3-sulfooxyoxane-2-carboxylic acid is O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1OS(=O)(=O)O.
What is the InChIKey of (2S,3S,4R,5R)-4,5,6-trihydroxy-3-sulfooxyoxane-2-carboxylic acid?
The InChIKey is RUPGFWRWLXQKDN-ISAMGBGPSA-N. The full InChI is InChI=1S/C6H10O10S/c7-1-2(8)6(11)15-4(5(9)10)3(1)16-17(12,13)14/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6?/m1/s1.
What are the key properties of (2S,3S,4R,5R)-4,5,6-trihydroxy-3-sulfooxyoxane-2-carboxylic acid?
(2S,3S,4R,5R)-4,5,6-trihydroxy-3-sulfooxyoxane-2-carboxylic acid has a molecular weight of 274.20 g/mol, XLogP of -3.30, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-4,5,6-trihydroxy-3-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 175717862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).