[2-hydroxy-5-(5-hydroxy-3,4-disulfooxyoxan-2-yl)oxy-3-sulfooxyoxan-4-yl] hydrogen sulfate

C10H18O21S4 — CID 22052964

IUPAC[2-hydroxy-5-(5-hydroxy-3,4-disulfooxyoxan-2-yl)oxy-3-sulfooxyoxan-4-yl] hydrogen sulfate
SMILESO=S(=O)(O)OC1C(O)COC(OC2COC(O)C(OS(=O)(=O)O)C2OS(=O)(=O)O)C1OS(=O)(=O)O
InChIInChI=1S/C10H18O21S4/c11-3-1-26-10(8(31-35(22,23)24)5(3)28-32(13,14)15)27-4-2-25-9(12)7(30-34(19,20)21)6(4)29-33(16,17)18/h3-12H,1-2H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)
InChIKeyFCCNSUIJIOOXEZ-UHFFFAOYSA-N
MW602.50 g/mol
LogP-4.81
Rot. Bonds10

About [2-hydroxy-5-(5-hydroxy-3,4-disulfooxyoxan-2-yl)oxy-3-sulfooxyoxan-4-yl] hydrogen sulfate

[2-hydroxy-5-(5-hydroxy-3,4-disulfooxyoxan-2-yl)oxy-3-sulfooxyoxan-4-yl] hydrogen sulfate (PubChem CID 22052964) has the molecular formula C10H18O21S4 and a molecular weight of 602.50 g/mol. Its IUPAC name is [2-hydroxy-5-(5-hydroxy-3,4-disulfooxyoxan-2-yl)oxy-3-sulfooxyoxan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-hydroxy-5-(5-hydroxy-3,4-disulfooxyoxan-2-yl)oxy-3-sulfooxyoxan-4-yl] hydrogen sulfate
PubChem CID22052964
Molecular FormulaC10H18O21S4
Molecular Weight602.50 g/mol
Exact Mass601.92
IUPAC Name[2-hydroxy-5-(5-hydroxy-3,4-disulfooxyoxan-2-yl)oxy-3-sulfooxyoxan-4-yl] hydrogen sulfate
SMILESO=S(=O)(O)OC1C(O)COC(OC2COC(O)C(OS(=O)(=O)O)C2OS(=O)(=O)O)C1OS(=O)(=O)O
InChIInChI=1S/C10H18O21S4/c11-3-1-26-10(8(31-35(22,23)24)5(3)28-32(13,14)15)27-4-2-25-9(12)7(30-34(19,20)21)6(4)29-33(16,17)18/h3-12H,1-2H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)
InChIKeyFCCNSUIJIOOXEZ-UHFFFAOYSA-N
XLogP-4.81
TPSA322.55 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.50
LogP ≤ 5-4.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [2-hydroxy-5-(5-hydroxy-3,4-disulfooxyoxan-2-yl)oxy-3-sulfooxyoxan-4-yl] hydrogen sulfate with MolForge

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Launch Full Analysis

Related Compounds

(2R,3S,4R,5S,6R)-3-methoxy-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6R)-6-methoxy-4,5-disulfooxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-5-methoxy-3,4-disulfooxyoxan-2-yl]oxy-3,4-disulfooxyoxan-2-yl]oxy-4-sulfooxyoxan-3-yl]oxy-4,5-disulfooxyoxane-2-carboxylic acid
CID 71751490
(3-hydroxy-5-sulfooxyoxan-4-yl) hydrogen sulfate
CID 6711425
(2R,3S,4R,5S)-3-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyoxane-2,4,5-triol
CID 156616764
(2S,4S,5R)-2-[(3R,4R,6S)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-4,5-dihydroxy-6-[(3R,4R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 177095235
(2R,3R,4S,5R)-2-[(3R,4S,5S,6R)-4,5-dihydroxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 125121442
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 5289597
(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-4-hydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 171933352
(2R,3R,4S,5R)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol
CID 91859051
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-5-hydroxy-4-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 171125263
[(2S,3S,4S,5R)-4,5-dihydroxy-2-methyloxan-3-yl] hydrogen sulfate
CID 22874580
[(2R,3S,4R,5S)-3,5-dihydroxy-2-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 18346195
(2R,3R,4R)-2-[(3R,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 171122924

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-(5-hydroxy-3,4-disulfooxyoxan-2-yl)oxy-3-sulfooxyoxan-4-yl] hydrogen sulfate?
The IUPAC name of [2-hydroxy-5-(5-hydroxy-3,4-disulfooxyoxan-2-yl)oxy-3-sulfooxyoxan-4-yl] hydrogen sulfate (CID 22052964) is [2-hydroxy-5-(5-hydroxy-3,4-disulfooxyoxan-2-yl)oxy-3-sulfooxyoxan-4-yl] hydrogen sulfate.
What is the SMILES notation for [2-hydroxy-5-(5-hydroxy-3,4-disulfooxyoxan-2-yl)oxy-3-sulfooxyoxan-4-yl] hydrogen sulfate?
The canonical SMILES for [2-hydroxy-5-(5-hydroxy-3,4-disulfooxyoxan-2-yl)oxy-3-sulfooxyoxan-4-yl] hydrogen sulfate is O=S(=O)(O)OC1C(O)COC(OC2COC(O)C(OS(=O)(=O)O)C2OS(=O)(=O)O)C1OS(=O)(=O)O.
What is the InChIKey of [2-hydroxy-5-(5-hydroxy-3,4-disulfooxyoxan-2-yl)oxy-3-sulfooxyoxan-4-yl] hydrogen sulfate?
The InChIKey is FCCNSUIJIOOXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O21S4/c11-3-1-26-10(8(31-35(22,23)24)5(3)28-32(13,14)15)27-4-2-25-9(12)7(30-34(19,20)21)6(4)29-33(16,17)18/h3-12H,1-2H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24).
What are the key properties of [2-hydroxy-5-(5-hydroxy-3,4-disulfooxyoxan-2-yl)oxy-3-sulfooxyoxan-4-yl] hydrogen sulfate?
[2-hydroxy-5-(5-hydroxy-3,4-disulfooxyoxan-2-yl)oxy-3-sulfooxyoxan-4-yl] hydrogen sulfate has a molecular weight of 602.50 g/mol, XLogP of -4.81, 10 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-(5-hydroxy-3,4-disulfooxyoxan-2-yl)oxy-3-sulfooxyoxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 22052964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).