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

C13H22O7S — CID 103973455

IUPAC2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxyhexanoic acid
SMILESCCOC(=O)C(CC(O)CC)(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22O7S/c1-3-10(14)7-13(11(15)16,12(17)20-4-2)9-5-6-21(18,19)8-9/h9-10,14H,3-8H2,1-2H3,(H,15,16)
InChIKeyGRONXJJZAVPIAP-UHFFFAOYSA-N
MW322.38 g/mol
LogP0.22
Rot. Bonds7

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

2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxyhexanoic acid (PubChem CID 103973455) has the molecular formula C13H22O7S and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxyhexanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxyhexanoic acid
PubChem CID103973455
Molecular FormulaC13H22O7S
Molecular Weight322.38 g/mol
Exact Mass322.11
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxyhexanoic acid
SMILESCCOC(=O)C(CC(O)CC)(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22O7S/c1-3-10(14)7-13(11(15)16,12(17)20-4-2)9-5-6-21(18,19)8-9/h9-10,14H,3-8H2,1-2H3,(H,15,16)
InChIKeyGRONXJJZAVPIAP-UHFFFAOYSA-N
XLogP0.22
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 50.22
H-Bond Donors ≤ 52
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)-2-ethoxycarbonyl-5-fluoropentanoic acid
CID 103973476
3-(3-Ethylsulfonylpropyl)oxolane-3-carboxylic acid
CID 65097735
2-(1,1-Dioxothiolan-3-yl)-4-hydroxyhexanoic acid
CID 79418997
2-Ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)hexanoic acid
CID 79425259
1-(4-Hydroxy-1,1-dioxothiolan-3-yl)cyclohexane-1-carboxylic acid
CID 79425461
2-(4-Hydroxy-1,1-dioxothiolan-3-yl)-2-methylpentanoic acid
CID 79425469
2-(4-Hydroxy-1,1-dioxothiolan-3-yl)-4-methylpentanoic acid
CID 79425546
1-(4-Hydroxy-1,1-dioxothiolan-3-yl)cyclopentane-1-carboxylic acid
CID 79426211
1-(4-Hydroxy-1,1-dioxothiolan-3-yl)cycloheptane-1-carboxylic acid
CID 79429041
1-(4-Hydroxy-1,1-dioxothiolan-3-yl)-3-methylcyclopentane-1-carboxylic acid
CID 79429343
Methyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)hexanoate
CID 80052381
3-(3-Methylsulfonylcyclohexyl)oxolane-3-carboxylic acid
CID 80061348

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxyhexanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxyhexanoic acid (CID 103973455) is 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxyhexanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxyhexanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxyhexanoic acid is CCOC(=O)C(CC(O)CC)(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxyhexanoic acid?
The InChIKey is GRONXJJZAVPIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O7S/c1-3-10(14)7-13(11(15)16,12(17)20-4-2)9-5-6-21(18,19)8-9/h9-10,14H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxyhexanoic acid?
2-(1,1-dioxothiolan-3-yl)-2-ethoxycarbonyl-4-hydroxyhexanoic acid has a molecular weight of 322.38 g/mol, XLogP of 0.22, 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-4-hydroxyhexanoic acid is sourced from PubChem (CID 103973455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).