[(2R,3S,4R,5S)-3,5-dihydroxy-2-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

C6H12O11S2 — CID 18346195

IUPAC[(2R,3S,4R,5S)-3,5-dihydroxy-2-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILESO=S(=O)(O)OC[C@H]1OC[C@H](O)[C@@H](OS(=O)(=O)O)[C@H]1O
InChIInChI=1S/C6H12O11S2/c7-3-1-15-4(2-16-18(9,10)11)5(8)6(3)17-19(12,13)14/h3-8H,1-2H2,(H,9,10,11)(H,12,13,14)/t3-,4+,5-,6+/m0/s1
InChIKeyJNTBPYHODDRFEK-BGPJRJDNSA-N
MW324.29 g/mol
LogP-2.89
Rot. Bonds5

About [(2R,3S,4R,5S)-3,5-dihydroxy-2-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

[(2R,3S,4R,5S)-3,5-dihydroxy-2-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 18346195) has the molecular formula C6H12O11S2 and a molecular weight of 324.29 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3,5-dihydroxy-2-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3,5-dihydroxy-2-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
PubChem CID18346195
Molecular FormulaC6H12O11S2
Molecular Weight324.29 g/mol
Exact Mass323.98
IUPAC Name[(2R,3S,4R,5S)-3,5-dihydroxy-2-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILESO=S(=O)(O)OC[C@H]1OC[C@H](O)[C@@H](OS(=O)(=O)O)[C@H]1O
InChIInChI=1S/C6H12O11S2/c7-3-1-15-4(2-16-18(9,10)11)5(8)6(3)17-19(12,13)14/h3-8H,1-2H2,(H,9,10,11)(H,12,13,14)/t3-,4+,5-,6+/m0/s1
InChIKeyJNTBPYHODDRFEK-BGPJRJDNSA-N
XLogP-2.89
TPSA176.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 5-2.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5S)-3,5-dihydroxy-2-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate 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

[(4S,5R)-5-hydroxy-4-sulfooxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
CID 88909075
[(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate
CID 21158814
[(2S,3S,4S,5R,6R)-2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 90728283
[2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 22325996
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 11627018
[(2S,3S,4S,5R)-4,5-dihydroxy-2-methyloxan-3-yl] hydrogen sulfate
CID 22874580
(3,4-dihydroxy-5-methyloxan-2-yl)methyl hydrogen sulfate;4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylate
CID 90937748
(3,4,5-trihydroxyoxolan-2-yl)methyl hydrogen sulfate
CID 123459126
sodium [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecasulfooxy-10,15,20,25,30,35-hexakis(sulfooxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl hydrogen sulfate
CID 54602008
[(2R,3S,4R,5S)-2,5-bis(sulfooxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxolan-3-yl] hydrogen sulfate
CID 87746469
[(2R,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-3,4-disulfooxy-5-[[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]methoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 11586283
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate
CID 71434014

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-3,5-dihydroxy-2-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The IUPAC name of [(2R,3S,4R,5S)-3,5-dihydroxy-2-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (CID 18346195) is [(2R,3S,4R,5S)-3,5-dihydroxy-2-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,3S,4R,5S)-3,5-dihydroxy-2-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The canonical SMILES for [(2R,3S,4R,5S)-3,5-dihydroxy-2-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is O=S(=O)(O)OC[C@H]1OC[C@H](O)[C@@H](OS(=O)(=O)O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5S)-3,5-dihydroxy-2-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The InChIKey is JNTBPYHODDRFEK-BGPJRJDNSA-N. The full InChI is InChI=1S/C6H12O11S2/c7-3-1-15-4(2-16-18(9,10)11)5(8)6(3)17-19(12,13)14/h3-8H,1-2H2,(H,9,10,11)(H,12,13,14)/t3-,4+,5-,6+/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-3,5-dihydroxy-2-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
[(2R,3S,4R,5S)-3,5-dihydroxy-2-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 324.29 g/mol, XLogP of -2.89, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3,5-dihydroxy-2-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 18346195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).