octasodium;4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;hydride

C12H22Na8O14 — CID 173234889

About octasodium;4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;hydride

octasodium;4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;hydride (PubChem CID 173234889) has the molecular formula C12H22Na8O14 and a molecular weight of 574.21 g/mol. Its IUPAC name is octasodium;4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;hydride.

Molecular Properties

• Compound Name: octasodium;4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;hydride
• PubChem CID: 173234889
• Molecular Formula: C12H22Na8O14
• Molecular Weight: 574.21 g/mol
• Exact Mass: 574.02
• IUPAC Name: octasodium;4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;hydride
• SMILES: O=C(CCC(=O)OC(=O)C(O)C(O)C(=O)O)OC(=O)C(O)C(O)C(=O)O.[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C12H14O14.8Na.8H/c13-3(25-11(23)7(17)5(15)9(19)20)1-2-4(14)26-12(24)8(18)6(16)10(21)22;;;;;;;;;;;;;;;;/h5-8,15-18H,1-2H2,(H,19,20)(H,21,22);;;;;;;;;;;;;;;;/q;8*+1;8*-1
• InChIKey: LTXVVYBWYHINPC-UHFFFAOYSA-N
• XLogP: -27.55
• TPSA: 242.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	574.21
LogP ≤ 5	-27.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of octasodium;4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;hydride?

The IUPAC name of octasodium;4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;hydride (CID 173234889) is octasodium;4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;hydride.

What is the SMILES notation for octasodium;4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;hydride?

The canonical SMILES for octasodium;4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;hydride is O=C(CCC(=O)OC(=O)C(O)C(O)C(=O)O)OC(=O)C(O)C(O)C(=O)O.[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of octasodium;4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;hydride?

The InChIKey is LTXVVYBWYHINPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O14.8Na.8H/c13-3(25-11(23)7(17)5(15)9(19)20)1-2-4(14)26-12(24)8(18)6(16)10(21)22;;;;;;;;;;;;;;;;/h5-8,15-18H,1-2H2,(H,19,20)(H,21,22);;;;;;;;;;;;;;;;/q;8*+1;8*-1.

What are the key properties of octasodium;4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;hydride?

octasodium;4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;hydride has a molecular weight of 574.21 g/mol, XLogP of -27.55, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for octasodium;4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;hydride is sourced from PubChem (CID 173234889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).