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

C16H24O8S — CID 158769310

IUPAC2-[(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
SMILESCC1(C)OC(=O)[C@@H](CC=O)O1.CCSC(=O)C[C@H]1OC(C)(C)OC1=O
InChIInChI=1S/C9H14O4S.C7H10O4/c1-4-14-7(10)5-6-8(11)13-9(2,3)12-6;1-7(2)10-5(3-4-8)6(9)11-7/h6H,4-5H2,1-3H3;4-5H,3H2,1-2H3/t6-;5-/m11/s1
InChIKeyIPQXBHJVLUQZRX-KWNMGZQDSA-N
MW376.43 g/mol
LogP1.59
Rot. Bonds5

About 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

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 (PubChem CID 158769310) has the molecular formula C16H24O8S and a molecular weight of 376.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID158769310
Molecular FormulaC16H24O8S
Molecular Weight376.43 g/mol
Exact Mass376.12
IUPAC Name2-[(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
SMILESCC1(C)OC(=O)[C@@H](CC=O)O1.CCSC(=O)C[C@H]1OC(C)(C)OC1=O
InChIInChI=1S/C9H14O4S.C7H10O4/c1-4-14-7(10)5-6-8(11)13-9(2,3)12-6;1-7(2)10-5(3-4-8)6(9)11-7/h6H,4-5H2,1-3H3;4-5H,3H2,1-2H3/t6-;5-/m11/s1
InChIKeyIPQXBHJVLUQZRX-KWNMGZQDSA-N
XLogP1.59
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(R)-S-Ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate
CID 53627664
S-ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)ethanethioate
CID 76056917
S-ethyl (2R)-2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-2-methoxyethanethioate
CID 89640736
S-ethyl 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate
CID 156345305
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
S-pentyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate
CID 163515140

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OC(=O)[C@@H](CC=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]acetaldehyde;S-ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate?
The InChIKey is IPQXBHJVLUQZRX-KWNMGZQDSA-N. The full InChI is InChI=1S/C9H14O4S.C7H10O4/c1-4-14-7(10)5-6-8(11)13-9(2,3)12-6;1-7(2)10-5(3-4-8)6(9)11-7/h6H,4-5H2,1-3H3;4-5H,3H2,1-2H3/t6-;5-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 376.43 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 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]acetaldehyde;S-ethyl 2-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]ethanethioate is sourced from PubChem (CID 158769310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).