ethyl (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[3.2.0]hept-6-ene-6-carboxylate

C18H32O3Si — CID 11012787

IUPACethyl (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[3.2.0]hept-6-ene-6-carboxylate
SMILESCCOC(=O)C1=C[C@@H]2CC(C)(C)C[C@]12O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O3Si/c1-9-20-15(19)14-10-13-11-17(5,6)12-18(13,14)21-22(7,8)16(2,3)4/h10,13H,9,11-12H2,1-8H3/t13-,18-/m1/s1
InChIKeyAVJCWJGAGOJRML-FZKQIMNGSA-N
MW324.54 g/mol
LogP4.69
Rot. Bonds4

About ethyl (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[3.2.0]hept-6-ene-6-carboxylate

ethyl (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[3.2.0]hept-6-ene-6-carboxylate (PubChem CID 11012787) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is ethyl (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[3.2.0]hept-6-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[3.2.0]hept-6-ene-6-carboxylate
PubChem CID11012787
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Nameethyl (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[3.2.0]hept-6-ene-6-carboxylate
SMILESCCOC(=O)C1=C[C@@H]2CC(C)(C)C[C@]12O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O3Si/c1-9-20-15(19)14-10-13-11-17(5,6)12-18(13,14)21-22(7,8)16(2,3)4/h10,13H,9,11-12H2,1-8H3/t13-,18-/m1/s1
InChIKeyAVJCWJGAGOJRML-FZKQIMNGSA-N
XLogP4.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-oxocyclopentene-1-carboxylate
CID 12003363
ethyl (1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-2-(4-methylphenyl)cyclopentane-1-carboxylate
CID 11234702
ethyl 4-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 11289003
ethyl (6R)-6-hydroxy-5,5,6-trimethyl-4H-oxazine-3-carboxylate
CID 23241211
ethyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
CID 101451880
ethyl (4R,5S)-4,5-dihydroxy-5,6-dihydro-4H-oxazine-3-carboxylate
CID 100937843
ethyl 2-tert-butyl-6-cyclopropylpyridine-3-carboxylate
CID 116533815
ethyl 5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-7,7-dimethyl-2-(oxan-4-yl)-6,8-dihydro-5H-quinoline-3-carboxylate
CID 77454428
ethyl (3aR,6aR)-6a-ethyl-5,5-difluoro-4,6-dihydro-3aH-cyclopenta[d][1,2]oxazole-3-carboxylate
CID 89446930
ethyl 4-[(E)-5-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]benzoate
CID 135008103
ethyl (3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dimethoxy-5-methylcyclopentene-1-carboxylate
CID 11271767
ethyl (1R,6S,7R,9R,10S)-7-hydroxy-10-(hydroxymethyl)-6,10-dimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene-2-carboxylate
CID 101166491

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[3.2.0]hept-6-ene-6-carboxylate?
The IUPAC name of ethyl (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[3.2.0]hept-6-ene-6-carboxylate (CID 11012787) is ethyl (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[3.2.0]hept-6-ene-6-carboxylate.
What is the SMILES notation for ethyl (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[3.2.0]hept-6-ene-6-carboxylate?
The canonical SMILES for ethyl (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[3.2.0]hept-6-ene-6-carboxylate is CCOC(=O)C1=C[C@@H]2CC(C)(C)C[C@]12O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[3.2.0]hept-6-ene-6-carboxylate?
The InChIKey is AVJCWJGAGOJRML-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-9-20-15(19)14-10-13-11-17(5,6)12-18(13,14)21-22(7,8)16(2,3)4/h10,13H,9,11-12H2,1-8H3/t13-,18-/m1/s1.
What are the key properties of ethyl (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[3.2.0]hept-6-ene-6-carboxylate?
ethyl (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[3.2.0]hept-6-ene-6-carboxylate has a molecular weight of 324.54 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[3.2.0]hept-6-ene-6-carboxylate is sourced from PubChem (CID 11012787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).