diethyl (3R)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate

C17H17FO6 — CID 71545730

IUPACdiethyl (3R)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate
SMILESC=C1C(=O)OC(C(=O)OCC)(C(=O)OCC)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H17FO6/c1-4-22-15(20)17(16(21)23-5-2)13(10(3)14(19)24-17)11-6-8-12(18)9-7-11/h6-9,13H,3-5H2,1-2H3/t13-/m0/s1
InChIKeyZJGHVILZHUQKOD-ZDUSSCGKSA-N
MW336.32 g/mol
LogP1.89
Rot. Bonds5

About diethyl (3R)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate

diethyl (3R)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate (PubChem CID 71545730) has the molecular formula C17H17FO6 and a molecular weight of 336.32 g/mol. Its IUPAC name is diethyl (3R)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate
PubChem CID71545730
Molecular FormulaC17H17FO6
Molecular Weight336.32 g/mol
Exact Mass336.10
IUPAC Namediethyl (3R)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate
SMILESC=C1C(=O)OC(C(=O)OCC)(C(=O)OCC)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H17FO6/c1-4-22-15(20)17(16(21)23-5-2)13(10(3)14(19)24-17)11-6-8-12(18)9-7-11/h6-9,13H,3-5H2,1-2H3/t13-/m0/s1
InChIKeyZJGHVILZHUQKOD-ZDUSSCGKSA-N
XLogP1.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (3R)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate?
The IUPAC name of diethyl (3R)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate (CID 71545730) is diethyl (3R)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3R)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate?
The canonical SMILES for diethyl (3R)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate is C=C1C(=O)OC(C(=O)OCC)(C(=O)OCC)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of diethyl (3R)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate?
The InChIKey is ZJGHVILZHUQKOD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17FO6/c1-4-22-15(20)17(16(21)23-5-2)13(10(3)14(19)24-17)11-6-8-12(18)9-7-11/h6-9,13H,3-5H2,1-2H3/t13-/m0/s1.
What are the key properties of diethyl (3R)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate?
diethyl (3R)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate has a molecular weight of 336.32 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R)-3-(4-fluorophenyl)-4-methylidene-5-oxooxolane-2,2-dicarboxylate is sourced from PubChem (CID 71545730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).