[(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-2-methyl-3-sulfooxyoxan-4-yl] hydrogen sulfate

C7H14O12S2 — CID 141320695

IUPAC[(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-2-methyl-3-sulfooxyoxan-4-yl] hydrogen sulfate
SMILESC[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C7H14O12S2/c1-7(10)6(19-21(14,15)16)5(18-20(11,12)13)4(9)3(2-8)17-7/h3-6,8-10H,2H2,1H3,(H,11,12,13)(H,14,15,16)/t3-,4-,5+,6-,7+/m1/s1
InChIKeyDDLGCBVIBYNOMF-ZFYZTMLRSA-N
MW354.31 g/mol
LogP-3.18
Rot. Bonds5

About [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-2-methyl-3-sulfooxyoxan-4-yl] hydrogen sulfate

[(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-2-methyl-3-sulfooxyoxan-4-yl] hydrogen sulfate (PubChem CID 141320695) has the molecular formula C7H14O12S2 and a molecular weight of 354.31 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-2-methyl-3-sulfooxyoxan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-2-methyl-3-sulfooxyoxan-4-yl] hydrogen sulfate
PubChem CID141320695
Molecular FormulaC7H14O12S2
Molecular Weight354.31 g/mol
Exact Mass353.99
IUPAC Name[(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-2-methyl-3-sulfooxyoxan-4-yl] hydrogen sulfate
SMILESC[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C7H14O12S2/c1-7(10)6(19-21(14,15)16)5(18-20(11,12)13)4(9)3(2-8)17-7/h3-6,8-10H,2H2,1H3,(H,11,12,13)(H,14,15,16)/t3-,4-,5+,6-,7+/m1/s1
InChIKeyDDLGCBVIBYNOMF-ZFYZTMLRSA-N
XLogP-3.18
TPSA197.12 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 5-3.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-2-methyl-3-sulfooxyoxan-4-yl] hydrogen sulfate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxan-4-yl] hydrogen sulfate
CID 156616700
[(3R,4R,5S,6R)-2-acetyl-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 143948019
[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 6602356
[(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 154942714
[(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 46186722
(2S,4R,5R)-5-(hydroxymethyl)-2-methyloxolane-2,3,4-triol
CID 57267196
[(2R,4S,5R,6R)-2-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 57322958
(2S,4S,5S)-6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol
CID 118591755
[(3R,4R,5R,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate;hydrobromide
CID 142670975
6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol;methane
CID 162165595
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] hydrogen sulfate
CID 3035534
[2-[3,4-disulfooxy-2,5-bis(sulfooxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-4-yl] hydrogen sulfate
CID 3274707

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-2-methyl-3-sulfooxyoxan-4-yl] hydrogen sulfate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-2-methyl-3-sulfooxyoxan-4-yl] hydrogen sulfate (CID 141320695) is [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-2-methyl-3-sulfooxyoxan-4-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-2-methyl-3-sulfooxyoxan-4-yl] hydrogen sulfate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-2-methyl-3-sulfooxyoxan-4-yl] hydrogen sulfate is C[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-2-methyl-3-sulfooxyoxan-4-yl] hydrogen sulfate?
The InChIKey is DDLGCBVIBYNOMF-ZFYZTMLRSA-N. The full InChI is InChI=1S/C7H14O12S2/c1-7(10)6(19-21(14,15)16)5(18-20(11,12)13)4(9)3(2-8)17-7/h3-6,8-10H,2H2,1H3,(H,11,12,13)(H,14,15,16)/t3-,4-,5+,6-,7+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-2-methyl-3-sulfooxyoxan-4-yl] hydrogen sulfate?
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-2-methyl-3-sulfooxyoxan-4-yl] hydrogen sulfate has a molecular weight of 354.31 g/mol, XLogP of -3.18, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-2-methyl-3-sulfooxyoxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 141320695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).