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

C14H18O14 — CID 141191281

IUPACbis(2,3-dihydroxypropanoyl) 2,3-diacetyl-2,3-dihydroxybutanedioate
SMILESCC(=O)C(O)(C(=O)OC(=O)C(O)CO)C(O)(C(C)=O)C(=O)OC(=O)C(O)CO
InChIInChI=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
InChIKeyGVYVDRINZLAGEB-UHFFFAOYSA-N
MW410.28 g/mol
LogP-5.53
Rot. Bonds9

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 Namebis(2,3-dihydroxypropanoyl) 2,3-diacetyl-2,3-dihydroxybutanedioate
PubChem CID141191281
Molecular FormulaC14H18O14
Molecular Weight410.28 g/mol
Exact Mass410.07
IUPAC Namebis(2,3-dihydroxypropanoyl) 2,3-diacetyl-2,3-dihydroxybutanedioate
SMILESCC(=O)C(O)(C(=O)OC(=O)C(O)CO)C(O)(C(C)=O)C(=O)OC(=O)C(O)CO
InChIInChI=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
InChIKeyGVYVDRINZLAGEB-UHFFFAOYSA-N
XLogP-5.53
TPSA242.26 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500410.28
LogP ≤ 5-5.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze bis(2,3-dihydroxypropanoyl) 2,3-diacetyl-2,3-dihydroxybutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).