2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-hydroxypentanoic acid

C12H20O7S — CID 103973444

IUPAC2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-hydroxypentanoic acid
SMILESCCOC(=O)C(CCCO)(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20O7S/c1-2-19-11(16)12(10(14)15,5-3-6-13)9-4-7-20(17,18)8-9/h9,13H,2-8H2,1H3,(H,14,15)
InChIKeyFHPRTBVAUHVMQY-UHFFFAOYSA-N
MW308.35 g/mol
LogP-0.17
Rot. Bonds7

About 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-hydroxypentanoic acid

2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-hydroxypentanoic acid (PubChem CID 103973444) 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-5-hydroxypentanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-hydroxypentanoic acid
PubChem CID103973444
Molecular FormulaC12H20O7S
Molecular Weight308.35 g/mol
Exact Mass308.09
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-hydroxypentanoic acid
SMILESCCOC(=O)C(CCCO)(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H20O7S/c1-2-19-11(16)12(10(14)15,5-3-6-13)9-4-7-20(17,18)8-9/h9,13H,2-8H2,1H3,(H,14,15)
InChIKeyFHPRTBVAUHVMQY-UHFFFAOYSA-N
XLogP-0.17
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
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-5-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

Related Compounds

2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4-fluorobutanoic acid
CID 103973450
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-5-fluoropentanoic acid
CID 103973476
2-(1,1-Dioxothiolan-3-yl)-5-methoxypentanoic acid
CID 61130646
3-(1,1-Dioxothiolan-3-yl)oxane-3-carboxylic acid
CID 63013988
2-(1,1-Dioxothiolan-3-yl)-5-ethoxypentanoic acid
CID 65180988
2-(1,1-Dioxothiolan-3-yl)-5-hydroxypentanoic acid
CID 79418755
2-(1,1-Dioxothiolan-3-yl)-2-(oxan-4-yl)acetic acid
CID 79426177
2-(1,1-Dioxothiolan-3-yl)-5-(2-methoxyethoxy)pentanoic acid
CID 103410969
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
Diethyl 2-(1,1-dioxothiolan-3-yl)-2-propylpropanedioate
CID 103972508
Diethyl 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanedioate
CID 103972993

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-hydroxypentanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-hydroxypentanoic acid (CID 103973444) is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-hydroxypentanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-hydroxypentanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-hydroxypentanoic acid is CCOC(=O)C(CCCO)(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-hydroxypentanoic acid?
The InChIKey is FHPRTBVAUHVMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7S/c1-2-19-11(16)12(10(14)15,5-3-6-13)9-4-7-20(17,18)8-9/h9,13H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-hydroxypentanoic acid?
2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-5-hydroxypentanoic acid has a molecular weight of 308.35 g/mol, XLogP of -0.17, 7 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-5-hydroxypentanoic acid is sourced from PubChem (CID 103973444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).