dimethyl (2S,5R)-5-ethenyl-2-(2-fluorophenyl)oxolane-3,3-dicarboxylate

C16H17FO5 — CID 102409974

IUPACdimethyl (2S,5R)-5-ethenyl-2-(2-fluorophenyl)oxolane-3,3-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](c2ccccc2F)O1
InChIInChI=1S/C16H17FO5/c1-4-10-9-16(14(18)20-2,15(19)21-3)13(22-10)11-7-5-6-8-12(11)17/h4-8,10,13H,1,9H2,2-3H3/t10-,13+/m0/s1
InChIKeyOYPARYPNGOBGFY-GXFFZTMASA-N
MW308.31 g/mol
LogP2.17
Rot. Bonds4

About dimethyl (2S,5R)-5-ethenyl-2-(2-fluorophenyl)oxolane-3,3-dicarboxylate

dimethyl (2S,5R)-5-ethenyl-2-(2-fluorophenyl)oxolane-3,3-dicarboxylate (PubChem CID 102409974) has the molecular formula C16H17FO5 and a molecular weight of 308.31 g/mol. Its IUPAC name is dimethyl (2S,5R)-5-ethenyl-2-(2-fluorophenyl)oxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,5R)-5-ethenyl-2-(2-fluorophenyl)oxolane-3,3-dicarboxylate
PubChem CID102409974
Molecular FormulaC16H17FO5
Molecular Weight308.31 g/mol
Exact Mass308.11
IUPAC Namedimethyl (2S,5R)-5-ethenyl-2-(2-fluorophenyl)oxolane-3,3-dicarboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](c2ccccc2F)O1
InChIInChI=1S/C16H17FO5/c1-4-10-9-16(14(18)20-2,15(19)21-3)13(22-10)11-7-5-6-8-12(11)17/h4-8,10,13H,1,9H2,2-3H3/t10-,13+/m0/s1
InChIKeyOYPARYPNGOBGFY-GXFFZTMASA-N
XLogP2.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2R,5R)-2-(4-cyanophenyl)-5-ethenyloxolane-3,3-dicarboxylate
CID 102409976
dimethyl (2R,5R)-5-ethenyl-2-propan-2-yloxolane-3,3-dicarboxylate
CID 102410620
dimethyl 2-(2-ethenylphenyl)cyclopropane-1,1-dicarboxylate
CID 135073558
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
methyl (1R,2R)-2-(furan-2-carbonyl)-1-hydroxy-1,3-dihydroindene-2-carboxylate
CID 102596315
dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
CID 132540327
methyl 1-(1-methoxyethenyl)-2-phenylcyclobutane-1-carboxylate
CID 145071818
dimethyl (2S,5R)-5-phenyl-2-thiophen-2-yloxolane-3,3-dicarboxylate
CID 11537523
methyl (2S,3R)-2-(2-fluorophenyl)-1,4-dioxaspiro[4.4]non-7-ene-3-carboxylate
CID 149077637
dimethyl 2-[2-(2-phenylethynyl)phenyl]cyclopropane-1,1-dicarboxylate
CID 135028383
2-(2-fluorophenyl)-1-methylcyclopropane-1-carboxylic acid
CID 82112065
methyl (2S,3S,4S,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-triene-4-carboxylate
CID 125036000

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,5R)-5-ethenyl-2-(2-fluorophenyl)oxolane-3,3-dicarboxylate?
The IUPAC name of dimethyl (2S,5R)-5-ethenyl-2-(2-fluorophenyl)oxolane-3,3-dicarboxylate (CID 102409974) is dimethyl (2S,5R)-5-ethenyl-2-(2-fluorophenyl)oxolane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (2S,5R)-5-ethenyl-2-(2-fluorophenyl)oxolane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (2S,5R)-5-ethenyl-2-(2-fluorophenyl)oxolane-3,3-dicarboxylate is C=C[C@H]1CC(C(=O)OC)(C(=O)OC)[C@@H](c2ccccc2F)O1.
What is the InChIKey of dimethyl (2S,5R)-5-ethenyl-2-(2-fluorophenyl)oxolane-3,3-dicarboxylate?
The InChIKey is OYPARYPNGOBGFY-GXFFZTMASA-N. The full InChI is InChI=1S/C16H17FO5/c1-4-10-9-16(14(18)20-2,15(19)21-3)13(22-10)11-7-5-6-8-12(11)17/h4-8,10,13H,1,9H2,2-3H3/t10-,13+/m0/s1.
What are the key properties of dimethyl (2S,5R)-5-ethenyl-2-(2-fluorophenyl)oxolane-3,3-dicarboxylate?
dimethyl (2S,5R)-5-ethenyl-2-(2-fluorophenyl)oxolane-3,3-dicarboxylate has a molecular weight of 308.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,5R)-5-ethenyl-2-(2-fluorophenyl)oxolane-3,3-dicarboxylate is sourced from PubChem (CID 102409974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).