ethyl (2R,3E)-2-benzyl-3-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate

C22H28O3 — CID 124527942

IUPACethyl (2R,3E)-2-benzyl-3-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate
SMILESCCOC(=O)[C@@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)Cc1ccccc1
InChIInChI=1S/C22H28O3/c1-5-25-20(24)16(13-15-9-7-6-8-10-15)14-17-18-11-12-22(4,19(17)23)21(18,2)3/h6-10,14,16,18H,5,11-13H2,1-4H3/b17-14+/t16-,18-,22-/m1/s1
InChIKeyLCUQLCGQFVMZFD-MLDQWQRBSA-N
MW340.46 g/mol
LogP4.36
Rot. Bonds5

About ethyl (2R,3E)-2-benzyl-3-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate

ethyl (2R,3E)-2-benzyl-3-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate (PubChem CID 124527942) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is ethyl (2R,3E)-2-benzyl-3-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate.

Molecular Properties

Compound Nameethyl (2R,3E)-2-benzyl-3-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate
PubChem CID124527942
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Nameethyl (2R,3E)-2-benzyl-3-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate
SMILESCCOC(=O)[C@@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)Cc1ccccc1
InChIInChI=1S/C22H28O3/c1-5-25-20(24)16(13-15-9-7-6-8-10-15)14-17-18-11-12-22(4,19(17)23)21(18,2)3/h6-10,14,16,18H,5,11-13H2,1-4H3/b17-14+/t16-,18-,22-/m1/s1
InChIKeyLCUQLCGQFVMZFD-MLDQWQRBSA-N
XLogP4.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

phenyl (2S,3Z)-2-benzyl-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate
CID 122405407
ethyl (2R)-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
CID 23310126
ethyl (2R)-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate
CID 124768022
ethyl (2S)-4-methyl-2-[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
CID 124768036
(2S)-2-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]butanedioic acid
CID 124767775
(3Z)-1,7,7-trimethyl-3-(2-phenylethylidene)bicyclo[2.2.1]heptan-2-one
CID 22524736
(2R)-2-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]hexanoate
CID 50936616
2-benzyl-4-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)but-2-enamide
CID 175791693
ethane;ethyl 2-benzyl-3-oxopropanoate
CID 91521387
(1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one
CID 90927855
(2S)-4-methyl-2-[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
CID 23310143
ethyl 2-benzyl-3-sulfonylpropanoate;guanidine
CID 86751650

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3E)-2-benzyl-3-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate?
The IUPAC name of ethyl (2R,3E)-2-benzyl-3-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate (CID 124527942) is ethyl (2R,3E)-2-benzyl-3-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate.
What is the SMILES notation for ethyl (2R,3E)-2-benzyl-3-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate?
The canonical SMILES for ethyl (2R,3E)-2-benzyl-3-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate is CCOC(=O)[C@@H](/C=C1/C(=O)[C@@]2(C)CC[C@H]1C2(C)C)Cc1ccccc1.
What is the InChIKey of ethyl (2R,3E)-2-benzyl-3-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate?
The InChIKey is LCUQLCGQFVMZFD-MLDQWQRBSA-N. The full InChI is InChI=1S/C22H28O3/c1-5-25-20(24)16(13-15-9-7-6-8-10-15)14-17-18-11-12-22(4,19(17)23)21(18,2)3/h6-10,14,16,18H,5,11-13H2,1-4H3/b17-14+/t16-,18-,22-/m1/s1.
What are the key properties of ethyl (2R,3E)-2-benzyl-3-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate?
ethyl (2R,3E)-2-benzyl-3-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate has a molecular weight of 340.46 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3E)-2-benzyl-3-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propanoate is sourced from PubChem (CID 124527942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).