2-[(1S,2R,3R,4R)-3-(2-acetyloxyethyl)-7-triethylsilyloxy-2-bicyclo[2.2.1]hept-5-enyl]ethyl acetate

C21H36O5Si — CID 71561119

IUPAC2-[(1S,2R,3R,4R)-3-(2-acetyloxyethyl)-7-triethylsilyloxy-2-bicyclo[2.2.1]hept-5-enyl]ethyl acetate
SMILESCC[Si](CC)(CC)OC1[C@H]2C=C[C@@H]1[C@H](CCOC(C)=O)[C@H]2CCOC(C)=O
InChIInChI=1S/C21H36O5Si/c1-6-27(7-2,8-3)26-21-19-9-10-20(21)18(12-14-25-16(5)23)17(19)11-13-24-15(4)22/h9-10,17-21H,6-8,11-14H2,1-5H3/t17-,18-,19-,20+,21?/m1/s1
InChIKeySIAQZUQRSZKNJN-APISQKPESA-N
MW396.60 g/mol
LogP4.33
Rot. Bonds11

About 2-[(1S,2R,3R,4R)-3-(2-acetyloxyethyl)-7-triethylsilyloxy-2-bicyclo[2.2.1]hept-5-enyl]ethyl acetate

2-[(1S,2R,3R,4R)-3-(2-acetyloxyethyl)-7-triethylsilyloxy-2-bicyclo[2.2.1]hept-5-enyl]ethyl acetate (PubChem CID 71561119) has the molecular formula C21H36O5Si and a molecular weight of 396.60 g/mol. Its IUPAC name is 2-[(1S,2R,3R,4R)-3-(2-acetyloxyethyl)-7-triethylsilyloxy-2-bicyclo[2.2.1]hept-5-enyl]ethyl acetate.

Molecular Properties

Compound Name2-[(1S,2R,3R,4R)-3-(2-acetyloxyethyl)-7-triethylsilyloxy-2-bicyclo[2.2.1]hept-5-enyl]ethyl acetate
PubChem CID71561119
Molecular FormulaC21H36O5Si
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Name2-[(1S,2R,3R,4R)-3-(2-acetyloxyethyl)-7-triethylsilyloxy-2-bicyclo[2.2.1]hept-5-enyl]ethyl acetate
SMILESCC[Si](CC)(CC)OC1[C@H]2C=C[C@@H]1[C@H](CCOC(C)=O)[C@H]2CCOC(C)=O
InChIInChI=1S/C21H36O5Si/c1-6-27(7-2,8-3)26-21-19-9-10-20(21)18(12-14-25-16(5)23)17(19)11-13-24-15(4)22/h9-10,17-21H,6-8,11-14H2,1-5H3/t17-,18-,19-,20+,21?/m1/s1
InChIKeySIAQZUQRSZKNJN-APISQKPESA-N
XLogP4.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,3R,4R)-3-(2-acetyloxyethyl)-7-triethylsilyloxy-2-bicyclo[2.2.1]hept-5-enyl]ethyl acetate?
The IUPAC name of 2-[(1S,2R,3R,4R)-3-(2-acetyloxyethyl)-7-triethylsilyloxy-2-bicyclo[2.2.1]hept-5-enyl]ethyl acetate (CID 71561119) is 2-[(1S,2R,3R,4R)-3-(2-acetyloxyethyl)-7-triethylsilyloxy-2-bicyclo[2.2.1]hept-5-enyl]ethyl acetate.
What is the SMILES notation for 2-[(1S,2R,3R,4R)-3-(2-acetyloxyethyl)-7-triethylsilyloxy-2-bicyclo[2.2.1]hept-5-enyl]ethyl acetate?
The canonical SMILES for 2-[(1S,2R,3R,4R)-3-(2-acetyloxyethyl)-7-triethylsilyloxy-2-bicyclo[2.2.1]hept-5-enyl]ethyl acetate is CC[Si](CC)(CC)OC1[C@H]2C=C[C@@H]1[C@H](CCOC(C)=O)[C@H]2CCOC(C)=O.
What is the InChIKey of 2-[(1S,2R,3R,4R)-3-(2-acetyloxyethyl)-7-triethylsilyloxy-2-bicyclo[2.2.1]hept-5-enyl]ethyl acetate?
The InChIKey is SIAQZUQRSZKNJN-APISQKPESA-N. The full InChI is InChI=1S/C21H36O5Si/c1-6-27(7-2,8-3)26-21-19-9-10-20(21)18(12-14-25-16(5)23)17(19)11-13-24-15(4)22/h9-10,17-21H,6-8,11-14H2,1-5H3/t17-,18-,19-,20+,21?/m1/s1.
What are the key properties of 2-[(1S,2R,3R,4R)-3-(2-acetyloxyethyl)-7-triethylsilyloxy-2-bicyclo[2.2.1]hept-5-enyl]ethyl acetate?
2-[(1S,2R,3R,4R)-3-(2-acetyloxyethyl)-7-triethylsilyloxy-2-bicyclo[2.2.1]hept-5-enyl]ethyl acetate has a molecular weight of 396.60 g/mol, XLogP of 4.33, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,3R,4R)-3-(2-acetyloxyethyl)-7-triethylsilyloxy-2-bicyclo[2.2.1]hept-5-enyl]ethyl acetate is sourced from PubChem (CID 71561119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).