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

C6H12O18S4 — CID 90728283

IUPAC[(2S,3S,4S,5R,6R)-2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILESO=S(=O)(O)OC[C@H]1O[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C6H12O18S4/c7-6-5(24-28(17,18)19)4(23-27(14,15)16)3(22-26(11,12)13)2(21-6)1-20-25(8,9)10/h2-7H,1H2,(H,8,9,10)(H,11,12,13)(H,14,15,16)(H,17,18,19)/t2-,3-,4+,5+,6+/m1/s1
InChIKeySPIXVQOXHJQNTH-PQMKYFCFSA-N
MW500.41 g/mol
LogP-3.91
Rot. Bonds9

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

[(2S,3S,4S,5R,6R)-2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 90728283) has the molecular formula C6H12O18S4 and a molecular weight of 500.41 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
PubChem CID90728283
Molecular FormulaC6H12O18S4
Molecular Weight500.41 g/mol
Exact Mass499.89
IUPAC Name[(2S,3S,4S,5R,6R)-2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILESO=S(=O)(O)OC[C@H]1O[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O
InChIInChI=1S/C6H12O18S4/c7-6-5(24-28(17,18)19)4(23-27(14,15)16)3(22-26(11,12)13)2(21-6)1-20-25(8,9)10/h2-7H,1H2,(H,8,9,10)(H,11,12,13)(H,14,15,16)(H,17,18,19)/t2-,3-,4+,5+,6+/m1/s1
InChIKeySPIXVQOXHJQNTH-PQMKYFCFSA-N
XLogP-3.91
TPSA283.86 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.41
LogP ≤ 5-3.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

[2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 22325996
[(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
[(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate
CID 21158814
[(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,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
(3,4,5-trihydroxyoxolan-2-yl)methyl hydrogen sulfate
CID 123459126
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-methoxy-5-sulfooxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-methoxy-5-sulfooxyoxane-2-carboxylic acid
CID 91846614
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate
CID 71434014
[(1S,3R)-1-[(1S)-1,2-disulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate
CID 11636750
[(1S,2R,3R)-1-[(1S)-1,2-disulfooxyethyl]-3,4-disulfooxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxybutyl] hydrogen sulfate
CID 89316797
[(2R,3R,4S,5R,6R)-6-hydroxy-3,4,5-tris-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171124669
[(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 46186722

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The IUPAC name of [(2S,3S,4S,5R,6R)-2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (CID 90728283) is [(2S,3S,4S,5R,6R)-2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is O=S(=O)(O)OC[C@H]1O[C@H](O)[C@@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O.
What is the InChIKey of [(2S,3S,4S,5R,6R)-2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The InChIKey is SPIXVQOXHJQNTH-PQMKYFCFSA-N. The full InChI is InChI=1S/C6H12O18S4/c7-6-5(24-28(17,18)19)4(23-27(14,15)16)3(22-26(11,12)13)2(21-6)1-20-25(8,9)10/h2-7H,1H2,(H,8,9,10)(H,11,12,13)(H,14,15,16)(H,17,18,19)/t2-,3-,4+,5+,6+/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
[(2S,3S,4S,5R,6R)-2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 500.41 g/mol, XLogP of -3.91, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 90728283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).