methyl 2-[(2R,3R,4R)-3-benzoyloxy-4-fluoro-4-methyl-5-oxooxolan-2-yl]benzoate

C20H17FO6 — CID 75409825

IUPACmethyl 2-[(2R,3R,4R)-3-benzoyloxy-4-fluoro-4-methyl-5-oxooxolan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1[C@H]1OC(=O)[C@](C)(F)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C20H17FO6/c1-20(21)16(27-17(22)12-8-4-3-5-9-12)15(26-19(20)24)13-10-6-7-11-14(13)18(23)25-2/h3-11,15-16H,1-2H3/t15-,16-,20-/m1/s1
InChIKeyQDSWQBSVHUDEKE-JXXFODFXSA-N
MW372.35 g/mol
LogP3.02
Rot. Bonds4

About methyl 2-[(2R,3R,4R)-3-benzoyloxy-4-fluoro-4-methyl-5-oxooxolan-2-yl]benzoate

methyl 2-[(2R,3R,4R)-3-benzoyloxy-4-fluoro-4-methyl-5-oxooxolan-2-yl]benzoate (PubChem CID 75409825) has the molecular formula C20H17FO6 and a molecular weight of 372.35 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4R)-3-benzoyloxy-4-fluoro-4-methyl-5-oxooxolan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4R)-3-benzoyloxy-4-fluoro-4-methyl-5-oxooxolan-2-yl]benzoate
PubChem CID75409825
Molecular FormulaC20H17FO6
Molecular Weight372.35 g/mol
Exact Mass372.10
IUPAC Namemethyl 2-[(2R,3R,4R)-3-benzoyloxy-4-fluoro-4-methyl-5-oxooxolan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1[C@H]1OC(=O)[C@](C)(F)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C20H17FO6/c1-20(21)16(27-17(22)12-8-4-3-5-9-12)15(26-19(20)24)13-10-6-7-11-14(13)18(23)25-2/h3-11,15-16H,1-2H3/t15-,16-,20-/m1/s1
InChIKeyQDSWQBSVHUDEKE-JXXFODFXSA-N
XLogP3.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4R)-3-benzoyloxy-4-fluoro-4-methyl-5-oxooxolan-2-yl]benzoate?
The IUPAC name of methyl 2-[(2R,3R,4R)-3-benzoyloxy-4-fluoro-4-methyl-5-oxooxolan-2-yl]benzoate (CID 75409825) is methyl 2-[(2R,3R,4R)-3-benzoyloxy-4-fluoro-4-methyl-5-oxooxolan-2-yl]benzoate.
What is the SMILES notation for methyl 2-[(2R,3R,4R)-3-benzoyloxy-4-fluoro-4-methyl-5-oxooxolan-2-yl]benzoate?
The canonical SMILES for methyl 2-[(2R,3R,4R)-3-benzoyloxy-4-fluoro-4-methyl-5-oxooxolan-2-yl]benzoate is COC(=O)c1ccccc1[C@H]1OC(=O)[C@](C)(F)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of methyl 2-[(2R,3R,4R)-3-benzoyloxy-4-fluoro-4-methyl-5-oxooxolan-2-yl]benzoate?
The InChIKey is QDSWQBSVHUDEKE-JXXFODFXSA-N. The full InChI is InChI=1S/C20H17FO6/c1-20(21)16(27-17(22)12-8-4-3-5-9-12)15(26-19(20)24)13-10-6-7-11-14(13)18(23)25-2/h3-11,15-16H,1-2H3/t15-,16-,20-/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4R)-3-benzoyloxy-4-fluoro-4-methyl-5-oxooxolan-2-yl]benzoate?
methyl 2-[(2R,3R,4R)-3-benzoyloxy-4-fluoro-4-methyl-5-oxooxolan-2-yl]benzoate has a molecular weight of 372.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4R)-3-benzoyloxy-4-fluoro-4-methyl-5-oxooxolan-2-yl]benzoate is sourced from PubChem (CID 75409825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).