diethyl (4S,5S)-4-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2,2-dimethyloxolane-3,3-dicarboxylate

C25H26Cl2O6 — CID 122213329

IUPACdiethyl (4S,5S)-4-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2,2-dimethyloxolane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)OC1(C)C
InChIInChI=1S/C25H26Cl2O6/c1-5-31-22(29)25(23(30)32-6-2)19(20(28)15-7-11-17(26)12-8-15)21(33-24(25,3)4)16-9-13-18(27)14-10-16/h7-14,19,21H,5-6H2,1-4H3/t19-,21-/m1/s1
InChIKeyMIXWWPNOAZDJSO-TZIWHRDSSA-N
MW493.38 g/mol
LogP5.45
Rot. Bonds7

About diethyl (4S,5S)-4-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2,2-dimethyloxolane-3,3-dicarboxylate

diethyl (4S,5S)-4-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2,2-dimethyloxolane-3,3-dicarboxylate (PubChem CID 122213329) has the molecular formula C25H26Cl2O6 and a molecular weight of 493.38 g/mol. Its IUPAC name is diethyl (4S,5S)-4-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2,2-dimethyloxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (4S,5S)-4-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2,2-dimethyloxolane-3,3-dicarboxylate
PubChem CID122213329
Molecular FormulaC25H26Cl2O6
Molecular Weight493.38 g/mol
Exact Mass492.11
IUPAC Namediethyl (4S,5S)-4-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2,2-dimethyloxolane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)OC1(C)C
InChIInChI=1S/C25H26Cl2O6/c1-5-31-22(29)25(23(30)32-6-2)19(20(28)15-7-11-17(26)12-8-15)21(33-24(25,3)4)16-9-13-18(27)14-10-16/h7-14,19,21H,5-6H2,1-4H3/t19-,21-/m1/s1
InChIKeyMIXWWPNOAZDJSO-TZIWHRDSSA-N
XLogP5.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.38
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 101491951
ethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate
CID 88729785
diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate
CID 135025934
diethyl (2R)-2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 6933747
cis-diethyl (2S,3R)-2-(4-chlorophenyl)-3-formylcyclopropane-1,1-dicarboxylate
CID 102086771
ethyl (1R,2S,3R,4R,6S)-3-(4-chlorobenzoyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxy-2,6-diphenylcyclohexane-1-carboxylate
CID 124764612
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
diethyl 2-[(E)-2-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate
CID 102177888
ethyl (2R,4R,5R)-2,5-bis(4-chlorophenyl)-1,3-dioxolane-4-carboxylate
CID 23239564
diethyl (2R,4S,5R)-4-benzoyl-2-(4-bromophenyl)-5-phenyloxolane-3,3-dicarboxylate
CID 50942380
diethyl (2R,4S,5R)-4-(4-methoxybenzoyl)-2,5-diphenyloxolane-3,3-dicarboxylate
CID 50942472
ethyl (1S,2R,3R,4R,6S)-3-(4-bromobenzoyl)-4-(4-bromophenyl)-2,6-bis(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate
CID 99682372

Frequently Asked Questions

What is the IUPAC name of diethyl (4S,5S)-4-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2,2-dimethyloxolane-3,3-dicarboxylate?
The IUPAC name of diethyl (4S,5S)-4-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2,2-dimethyloxolane-3,3-dicarboxylate (CID 122213329) is diethyl (4S,5S)-4-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2,2-dimethyloxolane-3,3-dicarboxylate.
What is the SMILES notation for diethyl (4S,5S)-4-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2,2-dimethyloxolane-3,3-dicarboxylate?
The canonical SMILES for diethyl (4S,5S)-4-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2,2-dimethyloxolane-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)OC1(C)C.
What is the InChIKey of diethyl (4S,5S)-4-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2,2-dimethyloxolane-3,3-dicarboxylate?
The InChIKey is MIXWWPNOAZDJSO-TZIWHRDSSA-N. The full InChI is InChI=1S/C25H26Cl2O6/c1-5-31-22(29)25(23(30)32-6-2)19(20(28)15-7-11-17(26)12-8-15)21(33-24(25,3)4)16-9-13-18(27)14-10-16/h7-14,19,21H,5-6H2,1-4H3/t19-,21-/m1/s1.
What are the key properties of diethyl (4S,5S)-4-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2,2-dimethyloxolane-3,3-dicarboxylate?
diethyl (4S,5S)-4-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2,2-dimethyloxolane-3,3-dicarboxylate has a molecular weight of 493.38 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4S,5S)-4-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2,2-dimethyloxolane-3,3-dicarboxylate is sourced from PubChem (CID 122213329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).