[(2R,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

C12H22O35S8 — CID 124915987

IUPAC[(2R,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILESO=S(=O)(O)OC[C@@H]1O[C@H](O[C@]2(COS(=O)(=O)O)O[C@@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]2OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C12H22O35S8/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t4-,5-,6-,7-,8+,9-,10-,11+,12-/m0/s1
InChIKeyWEPNHBQBLCNOBB-PLTSCXIMSA-N
MW982.81 g/mol
LogP-6.78
Rot. Bonds21

About [(2R,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

[(2R,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 124915987) has the molecular formula C12H22O35S8 and a molecular weight of 982.81 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
PubChem CID124915987
Molecular FormulaC12H22O35S8
Molecular Weight982.81 g/mol
Exact Mass981.77
IUPAC Name[(2R,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILESO=S(=O)(O)OC[C@@H]1O[C@H](O[C@]2(COS(=O)(=O)O)O[C@@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]2OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C12H22O35S8/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t4-,5-,6-,7-,8+,9-,10-,11+,12-/m0/s1
InChIKeyWEPNHBQBLCNOBB-PLTSCXIMSA-N
XLogP-6.78
TPSA536.49 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.81
LogP ≤ 5-6.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] hydrogen sulfate
CID 11658270
octakis(N,N-diethylethanamine);[(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 154703661
benzenesulfonic acid;[(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 90310532
[2-[3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate
CID 3274707
trihydroxy-[4-(trihydroxy-λ4-sulfanyl)oxy-2,5-bis[(trihydroxy-λ4-sulfanyl)oxymethyl]-2-[3,4,5-tris[(trihydroxy-λ4-sulfanyl)oxy]-6-[(trihydroxy-λ4-sulfanyl)oxymethyl]oxan-2-yl]oxyoxolan-3-yl]oxy-λ4-sulfane
CID 45040433
octapotassium;[(2R,3R,4S,5R)-6-[(2S,3S,4R,5R)-3,4-disulfonatooxy-2,5-bis(sulfonatooxymethyl)oxolan-2-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl] sulfate
CID 71752278
CID 16698647
CID 16698647
[(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,3S,4R,5R,6R)-2-[[(3S,4R,5R)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]methoxymethyl]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate;silver
CID 10148974
[(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,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate
CID 91847026
CID 6398588
CID 6398588

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The IUPAC name of [(2R,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (CID 124915987) is [(2R,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is O=S(=O)(O)OC[C@@H]1O[C@H](O[C@]2(COS(=O)(=O)O)O[C@@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]2OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O.
What is the InChIKey of [(2R,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The InChIKey is WEPNHBQBLCNOBB-PLTSCXIMSA-N. The full InChI is InChI=1S/C12H22O35S8/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t4-,5-,6-,7-,8+,9-,10-,11+,12-/m0/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
[(2R,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 982.81 g/mol, XLogP of -6.78, 21 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-2-[(2S,3S,4S,5S)-3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 124915987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).