Bis(2,3-dihydroxypropanoyl) 2,3-diacetyl-2,3-dihydroxybutanedioate

C₁₄H₁₈O₁₄ — CID 141191281

About Bis(2,3-dihydroxypropanoyl) 2,3-diacetyl-2,3-dihydroxybutanedioate

Bis(2,3-dihydroxypropanoyl) 2,3-diacetyl-2,3-dihydroxybutanedioate (PubChem CID 141191281) has the molecular formula C₁₄H₁₈O₁₄ and a molecular weight of 410.28 g/mol. Its IUPAC name is bis(2,3-dihydroxypropanoyl) 2,3-diacetyl-2,3-dihydroxybutanedioate.

Molecular Properties

• Compound Name: Bis(2,3-dihydroxypropanoyl) 2,3-diacetyl-2,3-dihydroxybutanedioate
• PubChem CID: 141191281
• Molecular Formula: C₁₄H₁₈O₁₄
• Molecular Weight: 410.28 g/mol
• Exact Mass: 410.07
• IUPAC Name: bis(2,3-dihydroxypropanoyl) 2,3-diacetyl-2,3-dihydroxybutanedioate
• SMILES: CC(=O)C(O)(C(=O)OC(=O)C(O)CO)C(O)(C(C)=O)C(=O)OC(=O)C(O)CO
• InChI: InChI=1S/C14H18O14/c1-5(17)13(25,11(23)27-9(21)7(19)3-15)14(26,6(2)18)12(24)28-10(22)8(20)4-16/h7-8,15-16,19-20,25-26H,3-4H2,1-2H3
• InChIKey: GVYVDRINZLAGEB-UHFFFAOYSA-N
• XLogP: -5.53
• TPSA: 242.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	410.28
LogP ≤ 5	-5.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Bis(2,3-dihydroxypropanoyl) 2,3-diacetyl-2,3-dihydroxybutanedioate?

The IUPAC name of Bis(2,3-dihydroxypropanoyl) 2,3-diacetyl-2,3-dihydroxybutanedioate (CID 141191281) is bis(2,3-dihydroxypropanoyl) 2,3-diacetyl-2,3-dihydroxybutanedioate.

What is the SMILES notation for Bis(2,3-dihydroxypropanoyl) 2,3-diacetyl-2,3-dihydroxybutanedioate?

The canonical SMILES for Bis(2,3-dihydroxypropanoyl) 2,3-diacetyl-2,3-dihydroxybutanedioate is CC(=O)C(O)(C(=O)OC(=O)C(O)CO)C(O)(C(C)=O)C(=O)OC(=O)C(O)CO.

What is the InChIKey of Bis(2,3-dihydroxypropanoyl) 2,3-diacetyl-2,3-dihydroxybutanedioate?

The InChIKey is GVYVDRINZLAGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O14/c1-5(17)13(25,11(23)27-9(21)7(19)3-15)14(26,6(2)18)12(24)28-10(22)8(20)4-16/h7-8,15-16,19-20,25-26H,3-4H2,1-2H3.

What are the key properties of Bis(2,3-dihydroxypropanoyl) 2,3-diacetyl-2,3-dihydroxybutanedioate?

Bis(2,3-dihydroxypropanoyl) 2,3-diacetyl-2,3-dihydroxybutanedioate has a molecular weight of 410.28 g/mol, XLogP of -5.53, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(2,3-dihydroxypropanoyl) 2,3-diacetyl-2,3-dihydroxybutanedioate is sourced from PubChem (CID 141191281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141191281 — identifiers, structure, computed properties (public domain)

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