disodium;(2R,3S,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-6-sulfonato-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methoxyoxane-2-sulfonate

C16H26Na2O19S2 — CID 10841722

IUPACdisodium;(2R,3S,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-6-sulfonato-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methoxyoxane-2-sulfonate
SMILESCO[C@@H]1O[C@H](S(=O)(=O)[O-])[C@@H](O)[C@H](O[C@@H]2O[C@H](S(=O)(=O)[O-])[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O.[Na+].[Na+]
InChIInChI=1S/C16H28O19S2.2Na/c1-30-12-6(20)10(8(22)15(34-12)36(24,25)26)33-14-7(21)11(9(23)16(35-14)37(27,28)29)32-13-5(19)4(18)3(17)2-31-13;;/h3-23H,2H2,1H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/t3-,4+,5-,6-,7-,8+,9+,10-,11-,12-,13+,14-,15-,16-;;/m1../s1
InChIKeyLFZQMVKBCWGOOV-MIBCDLLXSA-L
MW632.48 g/mol
LogP-13.25
Rot. Bonds7

About disodium;(2R,3S,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-6-sulfonato-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methoxyoxane-2-sulfonate

disodium;(2R,3S,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-6-sulfonato-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methoxyoxane-2-sulfonate (PubChem CID 10841722) has the molecular formula C16H26Na2O19S2 and a molecular weight of 632.48 g/mol. Its IUPAC name is disodium;(2R,3S,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-6-sulfonato-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methoxyoxane-2-sulfonate.

Molecular Properties

Compound Namedisodium;(2R,3S,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-6-sulfonato-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methoxyoxane-2-sulfonate
PubChem CID10841722
Molecular FormulaC16H26Na2O19S2
Molecular Weight632.48 g/mol
Exact Mass632.03
IUPAC Namedisodium;(2R,3S,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-6-sulfonato-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methoxyoxane-2-sulfonate
SMILESCO[C@@H]1O[C@H](S(=O)(=O)[O-])[C@@H](O)[C@H](O[C@@H]2O[C@H](S(=O)(=O)[O-])[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O.[Na+].[Na+]
InChIInChI=1S/C16H28O19S2.2Na/c1-30-12-6(20)10(8(22)15(34-12)36(24,25)26)33-14-7(21)11(9(23)16(35-14)37(27,28)29)32-13-5(19)4(18)3(17)2-31-13;;/h3-23H,2H2,1H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/t3-,4+,5-,6-,7-,8+,9+,10-,11-,12-,13+,14-,15-,16-;;/m1../s1
InChIKeyLFZQMVKBCWGOOV-MIBCDLLXSA-L
XLogP-13.25
TPSA311.39 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.48
LogP ≤ 5-13.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze disodium;(2R,3S,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-6-sulfonato-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methoxyoxane-2-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;(2R,3S,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-6-sulfonato-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methoxyoxane-2-sulfonate?
The IUPAC name of disodium;(2R,3S,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-6-sulfonato-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methoxyoxane-2-sulfonate (CID 10841722) is disodium;(2R,3S,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-6-sulfonato-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methoxyoxane-2-sulfonate.
What is the SMILES notation for disodium;(2R,3S,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-6-sulfonato-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methoxyoxane-2-sulfonate?
The canonical SMILES for disodium;(2R,3S,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-6-sulfonato-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methoxyoxane-2-sulfonate is CO[C@@H]1O[C@H](S(=O)(=O)[O-])[C@@H](O)[C@H](O[C@@H]2O[C@H](S(=O)(=O)[O-])[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O.[Na+].[Na+].
What is the InChIKey of disodium;(2R,3S,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-6-sulfonato-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methoxyoxane-2-sulfonate?
The InChIKey is LFZQMVKBCWGOOV-MIBCDLLXSA-L. The full InChI is InChI=1S/C16H28O19S2.2Na/c1-30-12-6(20)10(8(22)15(34-12)36(24,25)26)33-14-7(21)11(9(23)16(35-14)37(27,28)29)32-13-5(19)4(18)3(17)2-31-13;;/h3-23H,2H2,1H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/t3-,4+,5-,6-,7-,8+,9+,10-,11-,12-,13+,14-,15-,16-;;/m1../s1.
What are the key properties of disodium;(2R,3S,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-6-sulfonato-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methoxyoxane-2-sulfonate?
disodium;(2R,3S,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-6-sulfonato-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methoxyoxane-2-sulfonate has a molecular weight of 632.48 g/mol, XLogP of -13.25, 7 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2R,3S,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3,5-dihydroxy-6-sulfonato-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methoxyoxane-2-sulfonate is sourced from PubChem (CID 10841722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).