ethyl 2-[(1S,5R)-7-oxo-6-phenyl-6-bicyclo[3.2.0]hept-3-enyl]-2-phenylacetate

C23H22O3 — CID 10020523

IUPACethyl 2-[(1S,5R)-7-oxo-6-phenyl-6-bicyclo[3.2.0]hept-3-enyl]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)C1(c2ccccc2)C(=O)[C@H]2CC=C[C@H]21
InChIInChI=1S/C23H22O3/c1-2-26-22(25)20(16-10-5-3-6-11-16)23(17-12-7-4-8-13-17)19-15-9-14-18(19)21(23)24/h3-13,15,18-20H,2,14H2,1H3/t18-,19+,20?,23?/m0/s1
InChIKeyQJASSXNZGURRDL-HJLOMXBNSA-N
MW346.43 g/mol
LogP4.05
Rot. Bonds5

About ethyl 2-[(1S,5R)-7-oxo-6-phenyl-6-bicyclo[3.2.0]hept-3-enyl]-2-phenylacetate

ethyl 2-[(1S,5R)-7-oxo-6-phenyl-6-bicyclo[3.2.0]hept-3-enyl]-2-phenylacetate (PubChem CID 10020523) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl 2-[(1S,5R)-7-oxo-6-phenyl-6-bicyclo[3.2.0]hept-3-enyl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[(1S,5R)-7-oxo-6-phenyl-6-bicyclo[3.2.0]hept-3-enyl]-2-phenylacetate
PubChem CID10020523
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Nameethyl 2-[(1S,5R)-7-oxo-6-phenyl-6-bicyclo[3.2.0]hept-3-enyl]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)C1(c2ccccc2)C(=O)[C@H]2CC=C[C@H]21
InChIInChI=1S/C23H22O3/c1-2-26-22(25)20(16-10-5-3-6-11-16)23(17-12-7-4-8-13-17)19-15-9-14-18(19)21(23)24/h3-13,15,18-20H,2,14H2,1H3/t18-,19+,20?,23?/m0/s1
InChIKeyQJASSXNZGURRDL-HJLOMXBNSA-N
XLogP4.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,5R)-7-oxo-6-phenyl-6-bicyclo[3.2.0]hept-3-enyl]-2-phenylacetate?
The IUPAC name of ethyl 2-[(1S,5R)-7-oxo-6-phenyl-6-bicyclo[3.2.0]hept-3-enyl]-2-phenylacetate (CID 10020523) is ethyl 2-[(1S,5R)-7-oxo-6-phenyl-6-bicyclo[3.2.0]hept-3-enyl]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[(1S,5R)-7-oxo-6-phenyl-6-bicyclo[3.2.0]hept-3-enyl]-2-phenylacetate?
The canonical SMILES for ethyl 2-[(1S,5R)-7-oxo-6-phenyl-6-bicyclo[3.2.0]hept-3-enyl]-2-phenylacetate is CCOC(=O)C(c1ccccc1)C1(c2ccccc2)C(=O)[C@H]2CC=C[C@H]21.
What is the InChIKey of ethyl 2-[(1S,5R)-7-oxo-6-phenyl-6-bicyclo[3.2.0]hept-3-enyl]-2-phenylacetate?
The InChIKey is QJASSXNZGURRDL-HJLOMXBNSA-N. The full InChI is InChI=1S/C23H22O3/c1-2-26-22(25)20(16-10-5-3-6-11-16)23(17-12-7-4-8-13-17)19-15-9-14-18(19)21(23)24/h3-13,15,18-20H,2,14H2,1H3/t18-,19+,20?,23?/m0/s1.
What are the key properties of ethyl 2-[(1S,5R)-7-oxo-6-phenyl-6-bicyclo[3.2.0]hept-3-enyl]-2-phenylacetate?
ethyl 2-[(1S,5R)-7-oxo-6-phenyl-6-bicyclo[3.2.0]hept-3-enyl]-2-phenylacetate has a molecular weight of 346.43 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,5R)-7-oxo-6-phenyl-6-bicyclo[3.2.0]hept-3-enyl]-2-phenylacetate is sourced from PubChem (CID 10020523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).