disodium;(2R,3R,4S)-3,4-dihydroxy-2-[[(1R,2S,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylate

C12H15NNa2O12S — CID 11430665

About disodium;(2R,3R,4S)-3,4-dihydroxy-2-[[(1R,2S,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylate

disodium;(2R,3R,4S)-3,4-dihydroxy-2-[[(1R,2S,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 11430665) has the molecular formula C12H15NNa2O12S and a molecular weight of 443.29 g/mol. Its IUPAC name is disodium;(2R,3R,4S)-3,4-dihydroxy-2-[[(1R,2S,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: disodium;(2R,3R,4S)-3,4-dihydroxy-2-[[(1R,2S,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 11430665
• Molecular Formula: C12H15NNa2O12S
• Molecular Weight: 443.29 g/mol
• Exact Mass: 443.01
• IUPAC Name: disodium;(2R,3R,4S)-3,4-dihydroxy-2-[[(1R,2S,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: O=C([O-])C1=C[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@H](NS(=O)(=O)[O-])[C@@H]3OC[C@H]2O3)O1.[Na+].[Na+]
• InChI: InChI=1S/C12H17NO12S.2Na/c14-3-1-4(10(17)18)23-12(7(3)15)25-9-5-2-22-11(24-5)6(8(9)16)13-26(19,20)21;;/h1,3,5-9,11-16H,2H2,(H,17,18)(H,19,20,21);;/q;2*+1/p-2/t3-,5+,6-,7+,8+,9+,11+,12-;;/m0../s1
• InChIKey: JFRGTDWOXWXBMZ-JCWAMGDFSA-L
• XLogP: -11.37
• TPSA: 206.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.29
LogP ≤ 5	-11.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;(2R,3R,4S)-3,4-dihydroxy-2-[[(1R,2S,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of disodium;(2R,3R,4S)-3,4-dihydroxy-2-[[(1R,2S,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylate (CID 11430665) is disodium;(2R,3R,4S)-3,4-dihydroxy-2-[[(1R,2S,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for disodium;(2R,3R,4S)-3,4-dihydroxy-2-[[(1R,2S,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for disodium;(2R,3R,4S)-3,4-dihydroxy-2-[[(1R,2S,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylate is O=C([O-])C1=C[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@H](NS(=O)(=O)[O-])[C@@H]3OC[C@H]2O3)O1.[Na+].[Na+].

What is the InChIKey of disodium;(2R,3R,4S)-3,4-dihydroxy-2-[[(1R,2S,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is JFRGTDWOXWXBMZ-JCWAMGDFSA-L. The full InChI is InChI=1S/C12H17NO12S.2Na/c14-3-1-4(10(17)18)23-12(7(3)15)25-9-5-2-22-11(24-5)6(8(9)16)13-26(19,20)21;;/h1,3,5-9,11-16H,2H2,(H,17,18)(H,19,20,21);;/q;2*+1/p-2/t3-,5+,6-,7+,8+,9+,11+,12-;;/m0../s1.

What are the key properties of disodium;(2R,3R,4S)-3,4-dihydroxy-2-[[(1R,2S,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylate?

disodium;(2R,3R,4S)-3,4-dihydroxy-2-[[(1R,2S,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 443.29 g/mol, XLogP of -11.37, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2R,3R,4S)-3,4-dihydroxy-2-[[(1R,2S,3R,4S,5R)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 11430665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).