diethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)propanedioate

C11H18O7S — CID 63166217

IUPACdiethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(O)CCS(=O)(=O)C1
InChIInChI=1S/C11H18O7S/c1-3-17-9(12)8(10(13)18-4-2)11(14)5-6-19(15,16)7-11/h8,14H,3-7H2,1-2H3
InChIKeyHWPWWKNNDILJKS-UHFFFAOYSA-N
MW294.32 g/mol
LogP-0.72
Rot. Bonds5

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

diethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)propanedioate (PubChem CID 63166217) has the molecular formula C11H18O7S and a molecular weight of 294.32 g/mol. Its IUPAC name is diethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)propanedioate
PubChem CID63166217
Molecular FormulaC11H18O7S
Molecular Weight294.32 g/mol
Exact Mass294.08
IUPAC Namediethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(O)CCS(=O)(=O)C1
InChIInChI=1S/C11H18O7S/c1-3-17-9(12)8(10(13)18-4-2)11(14)5-6-19(15,16)7-11/h8,14H,3-7H2,1-2H3
InChIKeyHWPWWKNNDILJKS-UHFFFAOYSA-N
XLogP-0.72
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 5-0.72
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

ethyl 2-fluoro-2-(1-hydroxycycloheptyl)acetate
CID 79366378
3-(difluoromethyl)-1,1-dioxothiolan-3-ol
CID 80605805
ethyl 2-fluoro-2-(1-hydroxycyclobutyl)acetate
CID 79366198
ethyl 2-(1-hydroxycyclononyl)propanoate
CID 15353413
ethyl 3,3-dimethyl-2-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]butanoate
CID 116537961
ethyl 6,6-dioxo-2-propyl-1-oxa-6λ6-thiaspiro[2.4]heptane-2-carboxylate
CID 83046824
diethyl 2-(1-hydroxy-3-methoxycyclohexyl)propanedioate
CID 106874291
ethyl 2-[3-(diethylamino)-1,1-dioxothiolan-3-yl]acetate
CID 64541828
3-ethyl-1,1-dioxothiolan-3-ol
CID 63162812
4-(1-aminoethyl)-1,1-dioxothian-4-ol
CID 105447453
ethyl 3-amino-2-(1-methylcyclohexyl)-3-oxopropanoate
CID 18694888
(3R)-3-methyl-1,1-dioxothiolan-3-ol
CID 95023797

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)propanedioate?
The IUPAC name of diethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)propanedioate (CID 63166217) is diethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1(O)CCS(=O)(=O)C1.
What is the InChIKey of diethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)propanedioate?
The InChIKey is HWPWWKNNDILJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O7S/c1-3-17-9(12)8(10(13)18-4-2)11(14)5-6-19(15,16)7-11/h8,14H,3-7H2,1-2H3.
What are the key properties of diethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)propanedioate?
diethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)propanedioate has a molecular weight of 294.32 g/mol, XLogP of -0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)propanedioate is sourced from PubChem (CID 63166217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).