2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid;S-ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate

C16H24O9S — CID 161288534

IUPAC2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid;S-ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate
SMILESCC1(C)OC(=O)[C@@H](CC(=O)O)O1.CCSC(=O)C[C@H]1OC(C)(C)OC1=O
InChIInChI=1S/C9H14O4S.C7H10O5/c1-4-14-7(10)5-6-8(11)13-9(2,3)12-6;1-7(2)11-4(3-5(8)9)6(10)12-7/h6H,4-5H2,1-3H3;4H,3H2,1-2H3,(H,8,9)/t6-;4-/m11/s1
InChIKeyVGAURDKZWARXOW-UQSTVHQMSA-N
MW392.43 g/mol
LogP1.47
Rot. Bonds5

About 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid;S-ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate

2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid;S-ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate (PubChem CID 161288534) has the molecular formula C16H24O9S and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid;S-ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate.

Molecular Properties

Compound Name2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid;S-ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate
PubChem CID161288534
Molecular FormulaC16H24O9S
Molecular Weight392.43 g/mol
Exact Mass392.11
IUPAC Name2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid;S-ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate
SMILESCC1(C)OC(=O)[C@@H](CC(=O)O)O1.CCSC(=O)C[C@H]1OC(C)(C)OC1=O
InChIInChI=1S/C9H14O4S.C7H10O5/c1-4-14-7(10)5-6-8(11)13-9(2,3)12-6;1-7(2)11-4(3-5(8)9)6(10)12-7/h6H,4-5H2,1-3H3;4H,3H2,1-2H3,(H,8,9)/t6-;4-/m11/s1
InChIKeyVGAURDKZWARXOW-UQSTVHQMSA-N
XLogP1.47
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid;S-ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate with MolForge

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Related Compounds

S-ethyl (2R)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-2-methoxyethanethioate
CID 89640736
4-(3-Butylsulfanyl-1-carboxypropoxy)-3,3-dihydroxy-4-oxobutanoic acid
CID 140478732
4-(2-Butylsulfanyl-1-carboxyethoxy)-3,3-dihydroxy-4-oxobutanoic acid
CID 140478739
4-(1-Carboxy-2-propylsulfanylethoxy)-3,3-dihydroxy-4-oxobutanoic acid
CID 140478758
4-(1-Carboxy-3-ethylsulfanylpropoxy)-3,3-dihydroxy-4-oxobutanoic acid
CID 140478759
4-(1-Carboxy-3-propylsulfanylpropoxy)-3,3-dihydroxy-4-oxobutanoic acid
CID 140478763
2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetaldehyde;S-ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate
CID 158769310
(5R)-5-(2-ethylsulfanyl-2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 163919270
2-[2-Methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168866

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid;S-ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate?
The IUPAC name of 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid;S-ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate (CID 161288534) is 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid;S-ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate.
What is the SMILES notation for 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid;S-ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate?
The canonical SMILES for 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid;S-ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate is CC1(C)OC(=O)[C@@H](CC(=O)O)O1.CCSC(=O)C[C@H]1OC(C)(C)OC1=O.
What is the InChIKey of 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid;S-ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate?
The InChIKey is VGAURDKZWARXOW-UQSTVHQMSA-N. The full InChI is InChI=1S/C9H14O4S.C7H10O5/c1-4-14-7(10)5-6-8(11)13-9(2,3)12-6;1-7(2)11-4(3-5(8)9)6(10)12-7/h6H,4-5H2,1-3H3;4H,3H2,1-2H3,(H,8,9)/t6-;4-/m11/s1.
What are the key properties of 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid;S-ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate?
2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid;S-ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate has a molecular weight of 392.43 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetic acid;S-ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate is sourced from PubChem (CID 161288534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).