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

C13H18O9S — CID 102591291

IUPAC[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] hydrogen sulfate
SMILESO=S(=O)(O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](OCc2ccccc2)O[C@@H]1CO
InChIInChI=1S/C13H18O9S/c14-6-9-12(22-23(17,18)19)10(15)11(16)13(21-9)20-7-8-4-2-1-3-5-8/h1-5,9-16H,6-7H2,(H,17,18,19)/t9-,10-,11-,12+,13-/m1/s1
InChIKeyWPTUWRLWLJHBCU-NJMOYASZSA-N
MW350.35 g/mol
LogP-1.17
Rot. Bonds6

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

[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] hydrogen sulfate (PubChem CID 102591291) has the molecular formula C13H18O9S and a molecular weight of 350.35 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] hydrogen sulfate
PubChem CID102591291
Molecular FormulaC13H18O9S
Molecular Weight350.35 g/mol
Exact Mass350.07
IUPAC Name[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] hydrogen sulfate
SMILESO=S(=O)(O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](OCc2ccccc2)O[C@@H]1CO
InChIInChI=1S/C13H18O9S/c14-6-9-12(22-23(17,18)19)10(15)11(16)13(21-9)20-7-8-4-2-1-3-5-8/h1-5,9-16H,6-7H2,(H,17,18,19)/t9-,10-,11-,12+,13-/m1/s1
InChIKeyWPTUWRLWLJHBCU-NJMOYASZSA-N
XLogP-1.17
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 4995340
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-2,2-dimethyl-3-oxopropanoic acid
CID 163060604
[(2R,3S,4R,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] methanesulfonate
CID 125029876
[deuterio-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl] hydrogen sulfate
CID 14581506
(2S,4S,5S)-4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 90941499
(2S,3S,4S,5R,6S)-4-amino-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,5-diol
CID 93088189
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 11627018
[(2R,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 6602356
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[3-(phenylmethoxymethyl)-5-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]methoxy]oxane-3,4,5-triol
CID 102068966

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] hydrogen sulfate?
The IUPAC name of [(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] hydrogen sulfate (CID 102591291) is [(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] hydrogen sulfate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] hydrogen sulfate is O=S(=O)(O)O[C@@H]1[C@H](O)[C@@H](O)[C@H](OCc2ccccc2)O[C@@H]1CO.
What is the InChIKey of [(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] hydrogen sulfate?
The InChIKey is WPTUWRLWLJHBCU-NJMOYASZSA-N. The full InChI is InChI=1S/C13H18O9S/c14-6-9-12(22-23(17,18)19)10(15)11(16)13(21-9)20-7-8-4-2-1-3-5-8/h1-5,9-16H,6-7H2,(H,17,18,19)/t9-,10-,11-,12+,13-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] hydrogen sulfate?
[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] hydrogen sulfate has a molecular weight of 350.35 g/mol, XLogP of -1.17, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 102591291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).