ethyl 2-[(4R,6S)-2-(2-ethoxy-2-oxoethyl)-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate

C14H24O8S — CID 141432141

IUPACethyl 2-[(4R,6S)-2-(2-ethoxy-2-oxoethyl)-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)CC1O[C@@H](CC(=O)OCC)C[C@@H](CS(C)(=O)=O)O1
InChIInChI=1S/C14H24O8S/c1-4-19-12(15)7-10-6-11(9-23(3,17)18)22-14(21-10)8-13(16)20-5-2/h10-11,14H,4-9H2,1-3H3/t10-,11+,14?/m1/s1
InChIKeyHAIHUQIAPOTPFG-ZAZPPBBNSA-N
MW352.41 g/mol
LogP0.44
Rot. Bonds8

About ethyl 2-[(4R,6S)-2-(2-ethoxy-2-oxoethyl)-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate

ethyl 2-[(4R,6S)-2-(2-ethoxy-2-oxoethyl)-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate (PubChem CID 141432141) has the molecular formula C14H24O8S and a molecular weight of 352.41 g/mol. Its IUPAC name is ethyl 2-[(4R,6S)-2-(2-ethoxy-2-oxoethyl)-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R,6S)-2-(2-ethoxy-2-oxoethyl)-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
PubChem CID141432141
Molecular FormulaC14H24O8S
Molecular Weight352.41 g/mol
Exact Mass352.12
IUPAC Nameethyl 2-[(4R,6S)-2-(2-ethoxy-2-oxoethyl)-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)CC1O[C@@H](CC(=O)OCC)C[C@@H](CS(C)(=O)=O)O1
InChIInChI=1S/C14H24O8S/c1-4-19-12(15)7-10-6-11(9-23(3,17)18)22-14(21-10)8-13(16)20-5-2/h10-11,14H,4-9H2,1-3H3/t10-,11+,14?/m1/s1
InChIKeyHAIHUQIAPOTPFG-ZAZPPBBNSA-N
XLogP0.44
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(4R,6S)-2-(2-ethoxy-2-oxoethyl)-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[(4R)-2,2-dimethyl-6-(trifluoromethylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
CID 70246562
ethyl (3R)-4-methyl-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonylpentanoate
CID 135000564
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetate
CID 59036962
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
CID 59036964
methyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
CID 59996497
2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid;yttrium
CID 59996498
2-[2,2-Dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid;yttrium
CID 20771244
2-[2,2-Dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid
CID 20771245
Methyl 2-[2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate
CID 20771259
2-[(4R,6S)-2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid
CID 59996499

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R,6S)-2-(2-ethoxy-2-oxoethyl)-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate?
The IUPAC name of ethyl 2-[(4R,6S)-2-(2-ethoxy-2-oxoethyl)-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate (CID 141432141) is ethyl 2-[(4R,6S)-2-(2-ethoxy-2-oxoethyl)-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R,6S)-2-(2-ethoxy-2-oxoethyl)-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(4R,6S)-2-(2-ethoxy-2-oxoethyl)-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate is CCOC(=O)CC1O[C@@H](CC(=O)OCC)C[C@@H](CS(C)(=O)=O)O1.
What is the InChIKey of ethyl 2-[(4R,6S)-2-(2-ethoxy-2-oxoethyl)-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate?
The InChIKey is HAIHUQIAPOTPFG-ZAZPPBBNSA-N. The full InChI is InChI=1S/C14H24O8S/c1-4-19-12(15)7-10-6-11(9-23(3,17)18)22-14(21-10)8-13(16)20-5-2/h10-11,14H,4-9H2,1-3H3/t10-,11+,14?/m1/s1.
What are the key properties of ethyl 2-[(4R,6S)-2-(2-ethoxy-2-oxoethyl)-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate?
ethyl 2-[(4R,6S)-2-(2-ethoxy-2-oxoethyl)-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate has a molecular weight of 352.41 g/mol, XLogP of 0.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R,6S)-2-(2-ethoxy-2-oxoethyl)-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 141432141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).