disodium;(2R,3S,4S,5R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfonatooxyoxane-2-carboxylate

C8H12Na2O10S — CID 102278158

IUPACdisodium;(2R,3S,4S,5R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfonatooxyoxane-2-carboxylate
SMILESCO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](OC)[C@H](O)[C@H]1OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H14O10S.2Na/c1-15-4-3(9)5(18-19(12,13)14)8(16-2)17-6(4)7(10)11;;/h3-6,8-9H,1-2H3,(H,10,11)(H,12,13,14);;/q;2*+1/p-2/t3-,4-,5+,6+,8+;;/m0../s1
InChIKeyZZJBHOGOSZKIBO-NVNVNLEJSA-L
MW346.22 g/mol
LogP-9.66
Rot. Bonds5

About disodium;(2R,3S,4S,5R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfonatooxyoxane-2-carboxylate

disodium;(2R,3S,4S,5R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfonatooxyoxane-2-carboxylate (PubChem CID 102278158) has the molecular formula C8H12Na2O10S and a molecular weight of 346.22 g/mol. Its IUPAC name is disodium;(2R,3S,4S,5R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfonatooxyoxane-2-carboxylate.

Molecular Properties

Compound Namedisodium;(2R,3S,4S,5R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfonatooxyoxane-2-carboxylate
PubChem CID102278158
Molecular FormulaC8H12Na2O10S
Molecular Weight346.22 g/mol
Exact Mass345.99
IUPAC Namedisodium;(2R,3S,4S,5R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfonatooxyoxane-2-carboxylate
SMILESCO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](OC)[C@H](O)[C@H]1OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C8H14O10S.2Na/c1-15-4-3(9)5(18-19(12,13)14)8(16-2)17-6(4)7(10)11;;/h3-6,8-9H,1-2H3,(H,10,11)(H,12,13,14);;/q;2*+1/p-2/t3-,4-,5+,6+,8+;;/m0../s1
InChIKeyZZJBHOGOSZKIBO-NVNVNLEJSA-L
XLogP-9.66
TPSA154.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 5-9.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze disodium;(2R,3S,4S,5R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfonatooxyoxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid
CID 88564904
(2S,3S,4S,5R,6S)-4-hydroxy-3,5,6-trimethoxyoxane-2-carboxamide
CID 22215484
tetrasodium;(3S,4R,6R)-4-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-methoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxy-6-[[(3S,4R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylate
CID 146764206
tetrasodium;(3R,4S,6R)-4-hydroxy-3-[(2S,4R,5R)-4-hydroxy-5-methoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxy-6-[[(3R,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylate
CID 58805973
calcium (2S,3S,4R,5S,6R)-3-[(2R,3S,4R,5S,6R)-6-carboxylato-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylate
CID 160967529
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
CID 102308079
octasodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4-ethoxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxylato-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
CID 71476263
heptadecasodium;(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate
CID 52918468
potassium (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
CID 154734807
(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid
CID 70678485
trisodium;(2R,3S,4S,5R,6S)-4-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxy-3,5-disulfonatooxyoxane-2-carboxylate
CID 71750696
6-(3-acetamido-5-hydroxy-2,6-dimethyloxan-4-yl)oxy-4-hydroxy-3,5-dimethoxyoxane-2-carboxylate;yttrium
CID 59089842

Frequently Asked Questions

What is the IUPAC name of disodium;(2R,3S,4S,5R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfonatooxyoxane-2-carboxylate?
The IUPAC name of disodium;(2R,3S,4S,5R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfonatooxyoxane-2-carboxylate (CID 102278158) is disodium;(2R,3S,4S,5R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfonatooxyoxane-2-carboxylate.
What is the SMILES notation for disodium;(2R,3S,4S,5R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfonatooxyoxane-2-carboxylate?
The canonical SMILES for disodium;(2R,3S,4S,5R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfonatooxyoxane-2-carboxylate is CO[C@@H]1O[C@@H](C(=O)[O-])[C@@H](OC)[C@H](O)[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2R,3S,4S,5R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfonatooxyoxane-2-carboxylate?
The InChIKey is ZZJBHOGOSZKIBO-NVNVNLEJSA-L. The full InChI is InChI=1S/C8H14O10S.2Na/c1-15-4-3(9)5(18-19(12,13)14)8(16-2)17-6(4)7(10)11;;/h3-6,8-9H,1-2H3,(H,10,11)(H,12,13,14);;/q;2*+1/p-2/t3-,4-,5+,6+,8+;;/m0../s1.
What are the key properties of disodium;(2R,3S,4S,5R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfonatooxyoxane-2-carboxylate?
disodium;(2R,3S,4S,5R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfonatooxyoxane-2-carboxylate has a molecular weight of 346.22 g/mol, XLogP of -9.66, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2R,3S,4S,5R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfonatooxyoxane-2-carboxylate is sourced from PubChem (CID 102278158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).