[(2S,3R,4R,5R,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)-5-phenylmethoxy-3-(sulfonatoamino)oxan-4-yl] sulfate

C15H21NO12S2-2 — CID 102589337

IUPAC[(2S,3R,4R,5R,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)-5-phenylmethoxy-3-(sulfonatoamino)oxan-4-yl] sulfate
SMILESO=S(=O)([O-])N[C@H]1[C@@H](OCCO)O[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1OS(=O)(=O)[O-]
InChIInChI=1S/C15H23NO12S2/c17-6-7-25-15-12(16-29(19,20)21)14(28-30(22,23)24)13(11(8-18)27-15)26-9-10-4-2-1-3-5-10/h1-5,11-18H,6-9H2,(H,19,20,21)(H,22,23,24)/p-2/t11-,12-,13-,14-,15+/m1/s1
InChIKeyDTDSGIXWHUYEHL-RYPNDVFKSA-L
MW471.46 g/mol
LogP-2.44
Rot. Bonds11

About [(2S,3R,4R,5R,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)-5-phenylmethoxy-3-(sulfonatoamino)oxan-4-yl] sulfate

[(2S,3R,4R,5R,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)-5-phenylmethoxy-3-(sulfonatoamino)oxan-4-yl] sulfate (PubChem CID 102589337) has the molecular formula C15H21NO12S2-2 and a molecular weight of 471.46 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)-5-phenylmethoxy-3-(sulfonatoamino)oxan-4-yl] sulfate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)-5-phenylmethoxy-3-(sulfonatoamino)oxan-4-yl] sulfate
PubChem CID102589337
Molecular FormulaC15H21NO12S2-2
Molecular Weight471.46 g/mol
Exact Mass471.05
IUPAC Name[(2S,3R,4R,5R,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)-5-phenylmethoxy-3-(sulfonatoamino)oxan-4-yl] sulfate
SMILESO=S(=O)([O-])N[C@H]1[C@@H](OCCO)O[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1OS(=O)(=O)[O-]
InChIInChI=1S/C15H23NO12S2/c17-6-7-25-15-12(16-29(19,20)21)14(28-30(22,23)24)13(11(8-18)27-15)26-9-10-4-2-1-3-5-10/h1-5,11-18H,6-9H2,(H,19,20,21)(H,22,23,24)/p-2/t11-,12-,13-,14-,15+/m1/s1
InChIKeyDTDSGIXWHUYEHL-RYPNDVFKSA-L
XLogP-2.44
TPSA203.81 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 5-2.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

decasodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-6-[(2R,3S,4R,5R,6S)-6-methoxy-4-phenylmethoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 71497126
[(3R,4S,6S)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 90698925
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
[5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 76600599
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
[(2R,3S,4R,5S,6R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] methanesulfonate
CID 125029876
[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 170405483
[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] hydrogen sulfate
CID 102591291
N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2,5-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 23266984
methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate
CID 101024553
[(2R,3R,4S,5R,6S)-6-phenoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 101199897
[(3R,6S)-6-[[(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 163470543

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)-5-phenylmethoxy-3-(sulfonatoamino)oxan-4-yl] sulfate?
The IUPAC name of [(2S,3R,4R,5R,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)-5-phenylmethoxy-3-(sulfonatoamino)oxan-4-yl] sulfate (CID 102589337) is [(2S,3R,4R,5R,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)-5-phenylmethoxy-3-(sulfonatoamino)oxan-4-yl] sulfate.
What is the SMILES notation for [(2S,3R,4R,5R,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)-5-phenylmethoxy-3-(sulfonatoamino)oxan-4-yl] sulfate?
The canonical SMILES for [(2S,3R,4R,5R,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)-5-phenylmethoxy-3-(sulfonatoamino)oxan-4-yl] sulfate is O=S(=O)([O-])N[C@H]1[C@@H](OCCO)O[C@H](CO)[C@@H](OCc2ccccc2)[C@@H]1OS(=O)(=O)[O-].
What is the InChIKey of [(2S,3R,4R,5R,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)-5-phenylmethoxy-3-(sulfonatoamino)oxan-4-yl] sulfate?
The InChIKey is DTDSGIXWHUYEHL-RYPNDVFKSA-L. The full InChI is InChI=1S/C15H23NO12S2/c17-6-7-25-15-12(16-29(19,20)21)14(28-30(22,23)24)13(11(8-18)27-15)26-9-10-4-2-1-3-5-10/h1-5,11-18H,6-9H2,(H,19,20,21)(H,22,23,24)/p-2/t11-,12-,13-,14-,15+/m1/s1.
What are the key properties of [(2S,3R,4R,5R,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)-5-phenylmethoxy-3-(sulfonatoamino)oxan-4-yl] sulfate?
[(2S,3R,4R,5R,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)-5-phenylmethoxy-3-(sulfonatoamino)oxan-4-yl] sulfate has a molecular weight of 471.46 g/mol, XLogP of -2.44, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)-5-phenylmethoxy-3-(sulfonatoamino)oxan-4-yl] sulfate is sourced from PubChem (CID 102589337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).