disodium;[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate

C13H16Na2O12S2 — CID 11627017

IUPACdisodium;[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
SMILESO=S(=O)([O-])OC[C@H]1O[C@H](O)[C@H](OCc2ccccc2)[C@@H](OS(=O)(=O)[O-])[C@@H]1O.[Na+].[Na+]
InChIInChI=1S/C13H18O12S2.2Na/c14-10-9(7-23-26(16,17)18)24-13(15)12(11(10)25-27(19,20)21)22-6-8-4-2-1-3-5-8;;/h1-5,9-15H,6-7H2,(H,16,17,18)(H,19,20,21);;/q;2*+1/p-2/t9-,10-,11+,12-,13+;;/m1../s1
InChIKeyDWCHHLFGNUGZEZ-HEDIUQQLSA-L
MW474.37 g/mol
LogP-8.02
Rot. Bonds8

About disodium;[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate

disodium;[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate (PubChem CID 11627017) has the molecular formula C13H16Na2O12S2 and a molecular weight of 474.37 g/mol. Its IUPAC name is disodium;[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate.

Molecular Properties

Compound Namedisodium;[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
PubChem CID11627017
Molecular FormulaC13H16Na2O12S2
Molecular Weight474.37 g/mol
Exact Mass473.99
IUPAC Namedisodium;[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
SMILESO=S(=O)([O-])OC[C@H]1O[C@H](O)[C@H](OCc2ccccc2)[C@@H](OS(=O)(=O)[O-])[C@@H]1O.[Na+].[Na+]
InChIInChI=1S/C13H18O12S2.2Na/c14-10-9(7-23-26(16,17)18)24-13(15)12(11(10)25-27(19,20)21)22-6-8-4-2-1-3-5-8;;/h1-5,9-15H,6-7H2,(H,16,17,18)(H,19,20,21);;/q;2*+1/p-2/t9-,10-,11+,12-,13+;;/m1../s1
InChIKeyDWCHHLFGNUGZEZ-HEDIUQQLSA-L
XLogP-8.02
TPSA191.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.37
LogP ≤ 5-8.02
H-Bond Donors ≤ 52
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

[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 11627018
tridecasodium;[(2R,3R,4R,5S,6S)-5-[(2R,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-disulfonatooxy-6-(sulfonatooxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-phenylmethoxy-3,4-disulfonatooxyoxan-2-yl]methyl sulfate
CID 45103500
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 102191021
(3R,4R,5R)-5-(methoxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 54024866
(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 10973150
(3S,4R,5S,6S)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 154701983
(2S,3S,4S,5S,6S)-6-(hydroxymethyl)-3-phenylmethoxyoxane-2,4,5-triol
CID 91699471
5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 20743032
[(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 154702130

Frequently Asked Questions

What is the IUPAC name of disodium;[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The IUPAC name of disodium;[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate (CID 11627017) is disodium;[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate.
What is the SMILES notation for disodium;[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The canonical SMILES for disodium;[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate is O=S(=O)([O-])OC[C@H]1O[C@H](O)[C@H](OCc2ccccc2)[C@@H](OS(=O)(=O)[O-])[C@@H]1O.[Na+].[Na+].
What is the InChIKey of disodium;[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
The InChIKey is DWCHHLFGNUGZEZ-HEDIUQQLSA-L. The full InChI is InChI=1S/C13H18O12S2.2Na/c14-10-9(7-23-26(16,17)18)24-13(15)12(11(10)25-27(19,20)21)22-6-8-4-2-1-3-5-8;;/h1-5,9-15H,6-7H2,(H,16,17,18)(H,19,20,21);;/q;2*+1/p-2/t9-,10-,11+,12-,13+;;/m1../s1.
What are the key properties of disodium;[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate?
disodium;[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate has a molecular weight of 474.37 g/mol, XLogP of -8.02, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate is sourced from PubChem (CID 11627017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).