ethyl (1S,3aS,4S,5R,7aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

C22H36O5Si — CID 102207180

IUPACethyl (1S,3aS,4S,5R,7aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESC=C[C@@H]1OC(=O)[C@H]2[C@H]1C=C(C)[C@H](CCO[Si](C)(C)C(C)(C)C)[C@@H]2C(=O)OCC
InChIInChI=1S/C22H36O5Si/c1-9-17-16-13-14(3)15(11-12-26-28(7,8)22(4,5)6)18(20(23)25-10-2)19(16)21(24)27-17/h9,13,15-19H,1,10-12H2,2-8H3/t15-,16-,17-,18-,19-/m0/s1
InChIKeyXVFQQUSVOZCNEX-VMXHOPILSA-N
MW408.61 g/mol
LogP4.50
Rot. Bonds7

About ethyl (1S,3aS,4S,5R,7aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

ethyl (1S,3aS,4S,5R,7aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (PubChem CID 102207180) has the molecular formula C22H36O5Si and a molecular weight of 408.61 g/mol. Its IUPAC name is ethyl (1S,3aS,4S,5R,7aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3aS,4S,5R,7aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
PubChem CID102207180
Molecular FormulaC22H36O5Si
Molecular Weight408.61 g/mol
Exact Mass408.23
IUPAC Nameethyl (1S,3aS,4S,5R,7aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESC=C[C@@H]1OC(=O)[C@H]2[C@H]1C=C(C)[C@H](CCO[Si](C)(C)C(C)(C)C)[C@@H]2C(=O)OCC
InChIInChI=1S/C22H36O5Si/c1-9-17-16-13-14(3)15(11-12-26-28(7,8)22(4,5)6)18(20(23)25-10-2)19(16)21(24)27-17/h9,13,15-19H,1,10-12H2,2-8H3/t15-,16-,17-,18-,19-/m0/s1
InChIKeyXVFQQUSVOZCNEX-VMXHOPILSA-N
XLogP4.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 54.50
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 ethyl (1S,3aS,4S,5R,7aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The IUPAC name of ethyl (1S,3aS,4S,5R,7aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (CID 102207180) is ethyl (1S,3aS,4S,5R,7aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.
What is the SMILES notation for ethyl (1S,3aS,4S,5R,7aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The canonical SMILES for ethyl (1S,3aS,4S,5R,7aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is C=C[C@@H]1OC(=O)[C@H]2[C@H]1C=C(C)[C@H](CCO[Si](C)(C)C(C)(C)C)[C@@H]2C(=O)OCC.
What is the InChIKey of ethyl (1S,3aS,4S,5R,7aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The InChIKey is XVFQQUSVOZCNEX-VMXHOPILSA-N. The full InChI is InChI=1S/C22H36O5Si/c1-9-17-16-13-14(3)15(11-12-26-28(7,8)22(4,5)6)18(20(23)25-10-2)19(16)21(24)27-17/h9,13,15-19H,1,10-12H2,2-8H3/t15-,16-,17-,18-,19-/m0/s1.
What are the key properties of ethyl (1S,3aS,4S,5R,7aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
ethyl (1S,3aS,4S,5R,7aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate has a molecular weight of 408.61 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3aS,4S,5R,7aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 102207180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).