ethyl (4S,5R)-2,2-dioxo-5-[2-(2-phenylmethoxyphenyl)ethyl]-1,3,2-dioxathiolane-4-carboxylate

C20H22O7S — CID 25208530

IUPACethyl (4S,5R)-2,2-dioxo-5-[2-(2-phenylmethoxyphenyl)ethyl]-1,3,2-dioxathiolane-4-carboxylate
SMILESCCOC(=O)[C@H]1OS(=O)(=O)O[C@@H]1CCc1ccccc1OCc1ccccc1
InChIInChI=1S/C20H22O7S/c1-2-24-20(21)19-18(26-28(22,23)27-19)13-12-16-10-6-7-11-17(16)25-14-15-8-4-3-5-9-15/h3-11,18-19H,2,12-14H2,1H3/t18-,19+/m1/s1
InChIKeyMKICWUUESLTTBJ-MOPGFXCFSA-N
MW406.46 g/mol
LogP2.79
Rot. Bonds8

About ethyl (4S,5R)-2,2-dioxo-5-[2-(2-phenylmethoxyphenyl)ethyl]-1,3,2-dioxathiolane-4-carboxylate

ethyl (4S,5R)-2,2-dioxo-5-[2-(2-phenylmethoxyphenyl)ethyl]-1,3,2-dioxathiolane-4-carboxylate (PubChem CID 25208530) has the molecular formula C20H22O7S and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl (4S,5R)-2,2-dioxo-5-[2-(2-phenylmethoxyphenyl)ethyl]-1,3,2-dioxathiolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-2,2-dioxo-5-[2-(2-phenylmethoxyphenyl)ethyl]-1,3,2-dioxathiolane-4-carboxylate
PubChem CID25208530
Molecular FormulaC20H22O7S
Molecular Weight406.46 g/mol
Exact Mass406.11
IUPAC Nameethyl (4S,5R)-2,2-dioxo-5-[2-(2-phenylmethoxyphenyl)ethyl]-1,3,2-dioxathiolane-4-carboxylate
SMILESCCOC(=O)[C@H]1OS(=O)(=O)O[C@@H]1CCc1ccccc1OCc1ccccc1
InChIInChI=1S/C20H22O7S/c1-2-24-20(21)19-18(26-28(22,23)27-19)13-12-16-10-6-7-11-17(16)25-14-15-8-4-3-5-9-15/h3-11,18-19H,2,12-14H2,1H3/t18-,19+/m1/s1
InChIKeyMKICWUUESLTTBJ-MOPGFXCFSA-N
XLogP2.79
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (4S,5R)-2,2-dioxo-5-[2-(2-phenylmethoxyphenyl)ethyl]-1,3,2-dioxathiolane-4-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-2,2-dioxo-5-[2-(2-phenylmethoxyphenyl)ethyl]-1,3,2-dioxathiolane-4-carboxylate?
The IUPAC name of ethyl (4S,5R)-2,2-dioxo-5-[2-(2-phenylmethoxyphenyl)ethyl]-1,3,2-dioxathiolane-4-carboxylate (CID 25208530) is ethyl (4S,5R)-2,2-dioxo-5-[2-(2-phenylmethoxyphenyl)ethyl]-1,3,2-dioxathiolane-4-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-2,2-dioxo-5-[2-(2-phenylmethoxyphenyl)ethyl]-1,3,2-dioxathiolane-4-carboxylate?
The canonical SMILES for ethyl (4S,5R)-2,2-dioxo-5-[2-(2-phenylmethoxyphenyl)ethyl]-1,3,2-dioxathiolane-4-carboxylate is CCOC(=O)[C@H]1OS(=O)(=O)O[C@@H]1CCc1ccccc1OCc1ccccc1.
What is the InChIKey of ethyl (4S,5R)-2,2-dioxo-5-[2-(2-phenylmethoxyphenyl)ethyl]-1,3,2-dioxathiolane-4-carboxylate?
The InChIKey is MKICWUUESLTTBJ-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H22O7S/c1-2-24-20(21)19-18(26-28(22,23)27-19)13-12-16-10-6-7-11-17(16)25-14-15-8-4-3-5-9-15/h3-11,18-19H,2,12-14H2,1H3/t18-,19+/m1/s1.
What are the key properties of ethyl (4S,5R)-2,2-dioxo-5-[2-(2-phenylmethoxyphenyl)ethyl]-1,3,2-dioxathiolane-4-carboxylate?
ethyl (4S,5R)-2,2-dioxo-5-[2-(2-phenylmethoxyphenyl)ethyl]-1,3,2-dioxathiolane-4-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-2,2-dioxo-5-[2-(2-phenylmethoxyphenyl)ethyl]-1,3,2-dioxathiolane-4-carboxylate is sourced from PubChem (CID 25208530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).