diethyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanedioate

C12H20O7S — CID 103972549

IUPACdiethyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C1CS(=O)(=O)CC1O
InChIInChI=1S/C12H20O7S/c1-4-18-10(14)12(3,11(15)19-5-2)8-6-20(16,17)7-9(8)13/h8-9,13H,4-7H2,1-3H3
InChIKeyLGRNALPLYOMSOZ-UHFFFAOYSA-N
MW308.35 g/mol
LogP-0.48
Rot. Bonds5

About diethyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanedioate

diethyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanedioate (PubChem CID 103972549) has the molecular formula C12H20O7S and a molecular weight of 308.35 g/mol. Its IUPAC name is diethyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanedioate
PubChem CID103972549
Molecular FormulaC12H20O7S
Molecular Weight308.35 g/mol
Exact Mass308.09
IUPAC Namediethyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)C1CS(=O)(=O)CC1O
InChIInChI=1S/C12H20O7S/c1-4-18-10(14)12(3,11(15)19-5-2)8-6-20(16,17)7-9(8)13/h8-9,13H,4-7H2,1-3H3
InChIKeyLGRNALPLYOMSOZ-UHFFFAOYSA-N
XLogP-0.48
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Diethyl (1,1-dioxidotetrahydrothien-3-yl)malonate
CID 290012
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
CID 103973446
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
3-Ethyl-2-(5-methylsulfonylpentoxycarbonyl)pentanoic acid
CID 174704232
1-O-ethyl 3-O-methyl (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate
CID 1828236
1-O-ethyl 3-O-methyl (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate
CID 1828237
1-O-ethyl 3-O-methyl 2-(1,1-dioxothiolan-3-yl)propanedioate
CID 3776887
1-O-ethyl 3-O-methyl (2S)-2-[(3R)-1,1-dioxothiolan-3-yl]propanedioate
CID 6577445
diethyl 2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate
CID 7061466
diethyl 2-[(3R)-1,1-dioxothiolan-3-yl]propanedioate
CID 7061467
2-(1,1-Dioxothiolan-3-yl)-4-propan-2-yloxybutanoic acid
CID 54957712

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanedioate?
The IUPAC name of diethyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanedioate (CID 103972549) is diethyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanedioate?
The canonical SMILES for diethyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanedioate is CCOC(=O)C(C)(C(=O)OCC)C1CS(=O)(=O)CC1O.
What is the InChIKey of diethyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanedioate?
The InChIKey is LGRNALPLYOMSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7S/c1-4-18-10(14)12(3,11(15)19-5-2)8-6-20(16,17)7-9(8)13/h8-9,13H,4-7H2,1-3H3.
What are the key properties of diethyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanedioate?
diethyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanedioate has a molecular weight of 308.35 g/mol, XLogP of -0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-2-methylpropanedioate is sourced from PubChem (CID 103972549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).