disodium;[(2S,3R,4S,5S,6R)-5-hydroxy-4,6-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate

C14H24Na2O17S2 — CID 10370866

About disodium;[(2S,3R,4S,5S,6R)-5-hydroxy-4,6-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate

disodium;[(2S,3R,4S,5S,6R)-5-hydroxy-4,6-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate (PubChem CID 10370866) has the molecular formula C14H24Na2O17S2 and a molecular weight of 574.44 g/mol. Its IUPAC name is disodium;[(2S,3R,4S,5S,6R)-5-hydroxy-4,6-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate.

Molecular Properties

• Compound Name: disodium;[(2S,3R,4S,5S,6R)-5-hydroxy-4,6-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate
• PubChem CID: 10370866
• Molecular Formula: C14H24Na2O17S2
• Molecular Weight: 574.44 g/mol
• Exact Mass: 574.03
• IUPAC Name: disodium;[(2S,3R,4S,5S,6R)-5-hydroxy-4,6-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate
• SMILES: CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@@H]1O.[Na+].[Na+]
• InChI: InChI=1S/C14H26O17S2.2Na/c1-25-12-10(18)13(26-2)30-6(4-28-33(22,23)24)11(12)31-14-9(17)8(16)7(15)5(29-14)3-27-32(19,20)21;;/h5-18H,3-4H2,1-2H3,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2/t5-,6+,7+,8+,9-,10+,11-,12+,13-,14+;;/m1../s1
• InChIKey: KQMHHSXANSFMSK-ZZCFVWFOSA-L
• XLogP: -11.11
• TPSA: 259.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.44
LogP ≤ 5	-11.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[(2S,3R,4S,5S,6R)-5-hydroxy-4,6-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate?

The IUPAC name of disodium;[(2S,3R,4S,5S,6R)-5-hydroxy-4,6-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate (CID 10370866) is disodium;[(2S,3R,4S,5S,6R)-5-hydroxy-4,6-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate.

What is the SMILES notation for disodium;[(2S,3R,4S,5S,6R)-5-hydroxy-4,6-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate?

The canonical SMILES for disodium;[(2S,3R,4S,5S,6R)-5-hydroxy-4,6-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate is CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)[C@@H](OC)[C@@H]1O.[Na+].[Na+].

What is the InChIKey of disodium;[(2S,3R,4S,5S,6R)-5-hydroxy-4,6-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate?

The InChIKey is KQMHHSXANSFMSK-ZZCFVWFOSA-L. The full InChI is InChI=1S/C14H26O17S2.2Na/c1-25-12-10(18)13(26-2)30-6(4-28-33(22,23)24)11(12)31-14-9(17)8(16)7(15)5(29-14)3-27-32(19,20)21;;/h5-18H,3-4H2,1-2H3,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2/t5-,6+,7+,8+,9-,10+,11-,12+,13-,14+;;/m1../s1.

What are the key properties of disodium;[(2S,3R,4S,5S,6R)-5-hydroxy-4,6-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate?

disodium;[(2S,3R,4S,5S,6R)-5-hydroxy-4,6-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate has a molecular weight of 574.44 g/mol, XLogP of -11.11, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(2S,3R,4S,5S,6R)-5-hydroxy-4,6-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate is sourced from PubChem (CID 10370866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).