[(2R,4S,5R)-4-hydroxy-5-[(2S,4S,5R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-(trioxidanyl)oxan-2-yl]oxy-2-methoxy-6-(trioxidanylmethyl)oxan-3-yl] hydrogen sulfate

C14H26O17S — CID 177117528

IUPAC[(2R,4S,5R)-4-hydroxy-5-[(2S,4S,5R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-(trioxidanyl)oxan-2-yl]oxy-2-methoxy-6-(trioxidanylmethyl)oxan-3-yl] hydrogen sulfate
SMILESCO[C@@H]1OC(COOO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](C)C2OOO)[C@H](O)C1OS(=O)(=O)O
InChIInChI=1S/C14H26O17S/c1-5-8(16)6(3-15)25-14(10(5)28-31-19)27-11-7(4-24-30-18)26-13(23-2)12(9(11)17)29-32(20,21)22/h5-19H,3-4H2,1-2H3,(H,20,21,22)/t5-,6?,7?,8+,9-,10?,11-,12?,13+,14-/m0/s1
InChIKeySUYMSLLNPIEIRQ-NZIAULIHSA-N
MW498.41 g/mol
LogP-2.78
Rot. Bonds11

About [(2R,4S,5R)-4-hydroxy-5-[(2S,4S,5R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-(trioxidanyl)oxan-2-yl]oxy-2-methoxy-6-(trioxidanylmethyl)oxan-3-yl] hydrogen sulfate

[(2R,4S,5R)-4-hydroxy-5-[(2S,4S,5R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-(trioxidanyl)oxan-2-yl]oxy-2-methoxy-6-(trioxidanylmethyl)oxan-3-yl] hydrogen sulfate (PubChem CID 177117528) has the molecular formula C14H26O17S and a molecular weight of 498.41 g/mol. Its IUPAC name is [(2R,4S,5R)-4-hydroxy-5-[(2S,4S,5R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-(trioxidanyl)oxan-2-yl]oxy-2-methoxy-6-(trioxidanylmethyl)oxan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,4S,5R)-4-hydroxy-5-[(2S,4S,5R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-(trioxidanyl)oxan-2-yl]oxy-2-methoxy-6-(trioxidanylmethyl)oxan-3-yl] hydrogen sulfate
PubChem CID177117528
Molecular FormulaC14H26O17S
Molecular Weight498.41 g/mol
Exact Mass498.09
IUPAC Name[(2R,4S,5R)-4-hydroxy-5-[(2S,4S,5R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-(trioxidanyl)oxan-2-yl]oxy-2-methoxy-6-(trioxidanylmethyl)oxan-3-yl] hydrogen sulfate
SMILESCO[C@@H]1OC(COOO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](C)C2OOO)[C@H](O)C1OS(=O)(=O)O
InChIInChI=1S/C14H26O17S/c1-5-8(16)6(3-15)25-14(10(5)28-31-19)27-11-7(4-24-30-18)26-13(23-2)12(9(11)17)29-32(20,21)22/h5-19H,3-4H2,1-2H3,(H,20,21,22)/t5-,6?,7?,8+,9-,10?,11-,12?,13+,14-/m0/s1
InChIKeySUYMSLLNPIEIRQ-NZIAULIHSA-N
XLogP-2.78
TPSA238.59 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500498.41
LogP ≤ 5-2.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(3R,5S,6S)-3-[(3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4-hydroxy-6-methoxy-5-oxidoperoxyoxan-2-yl]methyl sulfate
CID 165377887
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl] hydrogen sulfate
CID 101221166
[(3S,4S,8S)-8-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl] hydrogen sulfate
CID 164776455
[(4R,5S)-3,4-dihydroxy-6-[(2S,3S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl hydrogen sulfate
CID 89101898
[(2R,3R,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-[[(1R,3S,4R,5S,8S)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-methyloxan-3-yl] hydrogen sulfate
CID 101231952
[(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
[4-hydroxy-6-[3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-methyloxan-4-yl]oxy-3,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate
CID 130265726
(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(sulfoamino)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid
CID 11071499
(2S,3S,4S,5R)-2-[(2S,3S,4R,5R)-2-[[(2R,3S,4S,5S)-3-[(2R,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 11422985
[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 91854205
[(2R,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-5,6-dihydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate
CID 70678644
[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4R,5R)-3-methoxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-3-yl] hydrogen sulfate
CID 3083188

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-4-hydroxy-5-[(2S,4S,5R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-(trioxidanyl)oxan-2-yl]oxy-2-methoxy-6-(trioxidanylmethyl)oxan-3-yl] hydrogen sulfate?
The IUPAC name of [(2R,4S,5R)-4-hydroxy-5-[(2S,4S,5R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-(trioxidanyl)oxan-2-yl]oxy-2-methoxy-6-(trioxidanylmethyl)oxan-3-yl] hydrogen sulfate (CID 177117528) is [(2R,4S,5R)-4-hydroxy-5-[(2S,4S,5R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-(trioxidanyl)oxan-2-yl]oxy-2-methoxy-6-(trioxidanylmethyl)oxan-3-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,4S,5R)-4-hydroxy-5-[(2S,4S,5R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-(trioxidanyl)oxan-2-yl]oxy-2-methoxy-6-(trioxidanylmethyl)oxan-3-yl] hydrogen sulfate?
The canonical SMILES for [(2R,4S,5R)-4-hydroxy-5-[(2S,4S,5R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-(trioxidanyl)oxan-2-yl]oxy-2-methoxy-6-(trioxidanylmethyl)oxan-3-yl] hydrogen sulfate is CO[C@@H]1OC(COOO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](C)C2OOO)[C@H](O)C1OS(=O)(=O)O.
What is the InChIKey of [(2R,4S,5R)-4-hydroxy-5-[(2S,4S,5R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-(trioxidanyl)oxan-2-yl]oxy-2-methoxy-6-(trioxidanylmethyl)oxan-3-yl] hydrogen sulfate?
The InChIKey is SUYMSLLNPIEIRQ-NZIAULIHSA-N. The full InChI is InChI=1S/C14H26O17S/c1-5-8(16)6(3-15)25-14(10(5)28-31-19)27-11-7(4-24-30-18)26-13(23-2)12(9(11)17)29-32(20,21)22/h5-19H,3-4H2,1-2H3,(H,20,21,22)/t5-,6?,7?,8+,9-,10?,11-,12?,13+,14-/m0/s1.
What are the key properties of [(2R,4S,5R)-4-hydroxy-5-[(2S,4S,5R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-(trioxidanyl)oxan-2-yl]oxy-2-methoxy-6-(trioxidanylmethyl)oxan-3-yl] hydrogen sulfate?
[(2R,4S,5R)-4-hydroxy-5-[(2S,4S,5R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-(trioxidanyl)oxan-2-yl]oxy-2-methoxy-6-(trioxidanylmethyl)oxan-3-yl] hydrogen sulfate has a molecular weight of 498.41 g/mol, XLogP of -2.78, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-4-hydroxy-5-[(2S,4S,5R)-5-hydroxy-6-(hydroxymethyl)-4-methyl-3-(trioxidanyl)oxan-2-yl]oxy-2-methoxy-6-(trioxidanylmethyl)oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 177117528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).