2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxypentanoic acid

C12H20O7S — CID 103973478

IUPAC2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxypentanoic acid
SMILESCCOC(=O)C(CC(C)O)(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20O7S/c1-3-19-11(16)12(10(14)15,6-8(2)13)9-4-5-20(17,18)7-9/h8-9,13H,3-7H2,1-2H3,(H,14,15)
InChIKeyMEBZIRIZHJFSQR-UHFFFAOYSA-N
MW308.35 g/mol
LogP-0.17
Rot. Bonds6

About 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxypentanoic acid

2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxypentanoic acid (PubChem CID 103973478) has the molecular formula C12H20O7S and a molecular weight of 308.35 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxypentanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxypentanoic acid
PubChem CID103973478
Molecular FormulaC12H20O7S
Molecular Weight308.35 g/mol
Exact Mass308.09
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxypentanoic acid
SMILESCCOC(=O)C(CC(C)O)(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20O7S/c1-3-19-11(16)12(10(14)15,6-8(2)13)9-4-5-20(17,18)7-9/h8-9,13H,3-7H2,1-2H3,(H,14,15)
InChIKeyMEBZIRIZHJFSQR-UHFFFAOYSA-N
XLogP-0.17
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxypentanoic acid 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 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxypentanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxypentanoic acid (CID 103973478) is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxypentanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxypentanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxypentanoic acid is CCOC(=O)C(CC(C)O)(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxypentanoic acid?
The InChIKey is MEBZIRIZHJFSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7S/c1-3-19-11(16)12(10(14)15,6-8(2)13)9-4-5-20(17,18)7-9/h8-9,13H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxypentanoic acid?
2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxypentanoic acid has a molecular weight of 308.35 g/mol, XLogP of -0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxypentanoic acid is sourced from PubChem (CID 103973478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).