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

C12H14K8O35S8 — CID 71752278

IUPACoctapotassium;[(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
SMILESO=S(=O)([O-])OC[C@H]1O[C@@](COS(=O)(=O)[O-])(OC2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+]
InChIInChI=1S/C12H22O35S8.8K/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);;;;;;;;/q;8*+1/p-8/t4-,5-,6-,7-,8+,9-,10+,11?,12+;;;;;;;;/m1......../s1
InChIKeyXISWAUUBQBEDFB-OJLTVDSHSA-F
MW1287.53 g/mol
LogP-33.49
Rot. Bonds21

About 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

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 (PubChem CID 71752278) has the molecular formula C12H14K8O35S8 and a molecular weight of 1287.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameoctapotassium;[(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
PubChem CID71752278
Molecular FormulaC12H14K8O35S8
Molecular Weight1287.53 g/mol
Exact Mass1285.42
IUPAC Nameoctapotassium;[(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
SMILESO=S(=O)([O-])OC[C@H]1O[C@@](COS(=O)(=O)[O-])(OC2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+]
InChIInChI=1S/C12H22O35S8.8K/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);;;;;;;;/q;8*+1/p-8/t4-,5-,6-,7-,8+,9-,10+,11?,12+;;;;;;;;/m1......../s1
InChIKeyXISWAUUBQBEDFB-OJLTVDSHSA-F
XLogP-33.49
TPSA559.13 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001287.53
LogP ≤ 5-33.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)([O-])OC[C@H]1O[C@@](COS(=O)(=O)[O-])(OC2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].
What is the InChIKey of 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?
The InChIKey is XISWAUUBQBEDFB-OJLTVDSHSA-F. The full InChI is InChI=1S/C12H22O35S8.8K/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);;;;;;;;/q;8*+1/p-8/t4-,5-,6-,7-,8+,9-,10+,11?,12+;;;;;;;;/m1......../s1.
What are the key properties of 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?
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 has a molecular weight of 1287.53 g/mol, XLogP of -33.49, 21 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71752278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).