diethyl (2R,4S,5R)-4-benzoyl-2-(4-bromophenyl)-5-phenyloxolane-3,3-dicarboxylate

C29H27BrO6 — CID 50942380

IUPACdiethyl (2R,4S,5R)-4-benzoyl-2-(4-bromophenyl)-5-phenyloxolane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H](c2ccc(Br)cc2)O[C@@H](c2ccccc2)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C29H27BrO6/c1-3-34-27(32)29(28(33)35-4-2)23(24(31)19-11-7-5-8-12-19)25(20-13-9-6-10-14-20)36-26(29)21-15-17-22(30)18-16-21/h5-18,23,25-26H,3-4H2,1-2H3/t23-,25+,26-/m1/s1
InChIKeyMIBZVDUFKWNXLB-DMTNHVFBSA-N
MW551.43 g/mol
LogP5.87
Rot. Bonds8

About diethyl (2R,4S,5R)-4-benzoyl-2-(4-bromophenyl)-5-phenyloxolane-3,3-dicarboxylate

diethyl (2R,4S,5R)-4-benzoyl-2-(4-bromophenyl)-5-phenyloxolane-3,3-dicarboxylate (PubChem CID 50942380) has the molecular formula C29H27BrO6 and a molecular weight of 551.43 g/mol. Its IUPAC name is diethyl (2R,4S,5R)-4-benzoyl-2-(4-bromophenyl)-5-phenyloxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,4S,5R)-4-benzoyl-2-(4-bromophenyl)-5-phenyloxolane-3,3-dicarboxylate
PubChem CID50942380
Molecular FormulaC29H27BrO6
Molecular Weight551.43 g/mol
Exact Mass550.10
IUPAC Namediethyl (2R,4S,5R)-4-benzoyl-2-(4-bromophenyl)-5-phenyloxolane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H](c2ccc(Br)cc2)O[C@@H](c2ccccc2)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C29H27BrO6/c1-3-34-27(32)29(28(33)35-4-2)23(24(31)19-11-7-5-8-12-19)25(20-13-9-6-10-14-20)36-26(29)21-15-17-22(30)18-16-21/h5-18,23,25-26H,3-4H2,1-2H3/t23-,25+,26-/m1/s1
InChIKeyMIBZVDUFKWNXLB-DMTNHVFBSA-N
XLogP5.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.43
LogP ≤ 55.87
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

diethyl (2R,4S,5R)-4-(4-methoxybenzoyl)-2,5-diphenyloxolane-3,3-dicarboxylate
CID 50942472
diethyl (2S,4S,5S)-2-(4-acetyloxy-3-methoxyphenyl)-4-benzoyl-5-phenyloxolane-3,3-dicarboxylate
CID 71723678
trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 101491951
ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate
CID 101480933
[(2R,3S)-3-(4-bromophenyl)oxiran-2-yl]-phenylmethanone
CID 11483498
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 90209349
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
ethyl 2,3-diphenyloxirane-2-carboxylate
CID 12916722
(4-bromophenyl)-(3-phenyloxiran-2-yl)methanone
CID 12665544
[3-(4-bromophenyl)-2,2-difluorocyclopropyl]-phenylmethanone
CID 102108070
trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate
CID 40929952
diethyl (4S,5S)-4-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2,2-dimethyloxolane-3,3-dicarboxylate
CID 122213329

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,4S,5R)-4-benzoyl-2-(4-bromophenyl)-5-phenyloxolane-3,3-dicarboxylate?
The IUPAC name of diethyl (2R,4S,5R)-4-benzoyl-2-(4-bromophenyl)-5-phenyloxolane-3,3-dicarboxylate (CID 50942380) is diethyl (2R,4S,5R)-4-benzoyl-2-(4-bromophenyl)-5-phenyloxolane-3,3-dicarboxylate.
What is the SMILES notation for diethyl (2R,4S,5R)-4-benzoyl-2-(4-bromophenyl)-5-phenyloxolane-3,3-dicarboxylate?
The canonical SMILES for diethyl (2R,4S,5R)-4-benzoyl-2-(4-bromophenyl)-5-phenyloxolane-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@@H](c2ccc(Br)cc2)O[C@@H](c2ccccc2)[C@H]1C(=O)c1ccccc1.
What is the InChIKey of diethyl (2R,4S,5R)-4-benzoyl-2-(4-bromophenyl)-5-phenyloxolane-3,3-dicarboxylate?
The InChIKey is MIBZVDUFKWNXLB-DMTNHVFBSA-N. The full InChI is InChI=1S/C29H27BrO6/c1-3-34-27(32)29(28(33)35-4-2)23(24(31)19-11-7-5-8-12-19)25(20-13-9-6-10-14-20)36-26(29)21-15-17-22(30)18-16-21/h5-18,23,25-26H,3-4H2,1-2H3/t23-,25+,26-/m1/s1.
What are the key properties of diethyl (2R,4S,5R)-4-benzoyl-2-(4-bromophenyl)-5-phenyloxolane-3,3-dicarboxylate?
diethyl (2R,4S,5R)-4-benzoyl-2-(4-bromophenyl)-5-phenyloxolane-3,3-dicarboxylate has a molecular weight of 551.43 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,4S,5R)-4-benzoyl-2-(4-bromophenyl)-5-phenyloxolane-3,3-dicarboxylate is sourced from PubChem (CID 50942380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).