[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl] hydrogen sulfate

C12H22O15S — CID 140982601

IUPAC[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl] hydrogen sulfate
SMILESO=S(=O)(O)O[C@]1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O15S/c13-1-3-5(15)7(17)10(19)12(25-3,27-28(21,22)23)26-9-4(2-14)24-11(20)8(18)6(9)16/h3-11,13-20H,1-2H2,(H,21,22,23)/t3-,4-,5+,6-,7+,8-,9-,10-,11-,12+/m1/s1
InChIKeyUREUKTUDURINRM-MNNFIPLDSA-N
MW438.36 g/mol
LogP-6.25
Rot. Bonds6

About [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl] hydrogen sulfate

[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl] hydrogen sulfate (PubChem CID 140982601) has the molecular formula C12H22O15S and a molecular weight of 438.36 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl] hydrogen sulfate
PubChem CID140982601
Molecular FormulaC12H22O15S
Molecular Weight438.36 g/mol
Exact Mass438.07
IUPAC Name[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl] hydrogen sulfate
SMILESO=S(=O)(O)O[C@]1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O15S/c13-1-3-5(15)7(17)10(19)12(25-3,27-28(21,22)23)26-9-4(2-14)24-11(20)8(18)6(9)16/h3-11,13-20H,1-2H2,(H,21,22,23)/t3-,4-,5+,6-,7+,8-,9-,10-,11-,12+/m1/s1
InChIKeyUREUKTUDURINRM-MNNFIPLDSA-N
XLogP-6.25
TPSA253.13 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500438.36
LogP ≤ 5-6.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl] hydrogen sulfate?
The IUPAC name of [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl] hydrogen sulfate (CID 140982601) is [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl] hydrogen sulfate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl] hydrogen sulfate is O=S(=O)(O)O[C@]1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl] hydrogen sulfate?
The InChIKey is UREUKTUDURINRM-MNNFIPLDSA-N. The full InChI is InChI=1S/C12H22O15S/c13-1-3-5(15)7(17)10(19)12(25-3,27-28(21,22)23)26-9-4(2-14)24-11(20)8(18)6(9)16/h3-11,13-20H,1-2H2,(H,21,22,23)/t3-,4-,5+,6-,7+,8-,9-,10-,11-,12+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl] hydrogen sulfate?
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl] hydrogen sulfate has a molecular weight of 438.36 g/mol, XLogP of -6.25, 6 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl] hydrogen sulfate is sourced from PubChem (CID 140982601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).