2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid

C13H20O7S — CID 103973447

IUPAC2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid
SMILESCCOC(=O)C(C(=O)O)(C1CCOC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H20O7S/c1-2-20-12(16)13(11(14)15,9-3-5-19-7-9)10-4-6-21(17,18)8-10/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyOIPKWKXNOKQKGT-UHFFFAOYSA-N
MW320.36 g/mol
LogP0.09
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid

2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid (PubChem CID 103973447) has the molecular formula C13H20O7S and a molecular weight of 320.36 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid
PubChem CID103973447
Molecular FormulaC13H20O7S
Molecular Weight320.36 g/mol
Exact Mass320.09
IUPAC Name2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid
SMILESCCOC(=O)C(C(=O)O)(C1CCOC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H20O7S/c1-2-20-12(16)13(11(14)15,9-3-5-19-7-9)10-4-6-21(17,18)8-10/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyOIPKWKXNOKQKGT-UHFFFAOYSA-N
XLogP0.09
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-Dioxothiolan-3-yl)-5-methoxypentanoic acid
CID 61130646
3-(1,1-Dioxothiolan-3-yl)oxolane-3-carboxylic acid
CID 62740968
3-(1,1-Dioxothiolan-3-yl)oxane-3-carboxylic acid
CID 63013988
3-(3-Ethylsulfonylpropyl)oxolane-3-carboxylic acid
CID 65097735
2-(1,1-Dioxothiolan-3-yl)-5-ethoxypentanoic acid
CID 65180988
2-(1,1-Dioxothiolan-3-yl)-2-(oxolan-3-yl)acetic acid
CID 79419159
3-(4-Hydroxy-1,1-dioxothiolan-3-yl)oxolane-3-carboxylic acid
CID 79426136
3-(4-Hydroxy-1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid
CID 103719489
Diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxyethyl)propanedioate
CID 103972507
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103973441
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-3-methylbutanoic acid
CID 103973442
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-5-hydroxypentanoic acid
CID 103973444

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid (CID 103973447) is 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid is CCOC(=O)C(C(=O)O)(C1CCOC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid?
The InChIKey is OIPKWKXNOKQKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O7S/c1-2-20-12(16)13(11(14)15,9-3-5-19-7-9)10-4-6-21(17,18)8-10/h9-10H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid?
2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid has a molecular weight of 320.36 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid is sourced from PubChem (CID 103973447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).