disodium;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-3-(2-sulfonatooxyphenyl)chromen-6-yl]oxyoxane-2-carboxylate

C21H16Na2O14S — CID 171381053

About disodium;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-3-(2-sulfonatooxyphenyl)chromen-6-yl]oxyoxane-2-carboxylate

disodium;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-3-(2-sulfonatooxyphenyl)chromen-6-yl]oxyoxane-2-carboxylate (PubChem CID 171381053) has the molecular formula C21H16Na2O14S and a molecular weight of 570.39 g/mol. Its IUPAC name is disodium;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-3-(2-sulfonatooxyphenyl)chromen-6-yl]oxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: disodium;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-3-(2-sulfonatooxyphenyl)chromen-6-yl]oxyoxane-2-carboxylate
• PubChem CID: 171381053
• Molecular Formula: C21H16Na2O14S
• Molecular Weight: 570.39 g/mol
• Exact Mass: 570.01
• IUPAC Name: disodium;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-3-(2-sulfonatooxyphenyl)chromen-6-yl]oxyoxane-2-carboxylate
• SMILES: O=C([O-])[C@H]1OC(Oc2ccc3occ(-c4ccccc4OS(=O)(=O)[O-])c(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O.[Na+].[Na+]
• InChI: InChI=1S/C21H18O14S.2Na/c22-14-9(8-3-1-2-4-10(8)35-36(29,30)31)7-32-11-5-6-12(15(23)13(11)14)33-21-18(26)16(24)17(25)19(34-21)20(27)28;;/h1-7,16-19,21,23-26H,(H,27,28)(H,29,30,31);;/q;2*+1/p-2/t16-,17-,18+,19-,21?;;/m0../s1
• InChIKey: OKPZHVBGDNPGTB-JYMMHJRRSA-L
• XLogP: -8.05
• TPSA: 236.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.39
LogP ≤ 5	-8.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-3-(2-sulfonatooxyphenyl)chromen-6-yl]oxyoxane-2-carboxylate?

The IUPAC name of disodium;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-3-(2-sulfonatooxyphenyl)chromen-6-yl]oxyoxane-2-carboxylate (CID 171381053) is disodium;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-3-(2-sulfonatooxyphenyl)chromen-6-yl]oxyoxane-2-carboxylate.

What is the SMILES notation for disodium;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-3-(2-sulfonatooxyphenyl)chromen-6-yl]oxyoxane-2-carboxylate?

The canonical SMILES for disodium;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-3-(2-sulfonatooxyphenyl)chromen-6-yl]oxyoxane-2-carboxylate is O=C([O-])[C@H]1OC(Oc2ccc3occ(-c4ccccc4OS(=O)(=O)[O-])c(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O.[Na+].[Na+].

What is the InChIKey of disodium;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-3-(2-sulfonatooxyphenyl)chromen-6-yl]oxyoxane-2-carboxylate?

The InChIKey is OKPZHVBGDNPGTB-JYMMHJRRSA-L. The full InChI is InChI=1S/C21H18O14S.2Na/c22-14-9(8-3-1-2-4-10(8)35-36(29,30)31)7-32-11-5-6-12(15(23)13(11)14)33-21-18(26)16(24)17(25)19(34-21)20(27)28;;/h1-7,16-19,21,23-26H,(H,27,28)(H,29,30,31);;/q;2*+1/p-2/t16-,17-,18+,19-,21?;;/m0../s1.

What are the key properties of disodium;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-3-(2-sulfonatooxyphenyl)chromen-6-yl]oxyoxane-2-carboxylate?

disodium;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-3-(2-sulfonatooxyphenyl)chromen-6-yl]oxyoxane-2-carboxylate has a molecular weight of 570.39 g/mol, XLogP of -8.05, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-3-(2-sulfonatooxyphenyl)chromen-6-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 171381053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).