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

C21H36O5Si — CID 101165667

IUPACethyl (1R,3aR,4R,5S,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C(=O)O[C@H](CC)[C@H]2C=C(C)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O5Si/c1-9-16-14-11-13(3)15(12-25-27(7,8)21(4,5)6)18(19(22)24-10-2)17(14)20(23)26-16/h11,14-18H,9-10,12H2,1-8H3/t14-,15-,16-,17-,18-/m1/s1
InChIKeyGPZMHRXSGPQPNL-DUQPFJRNSA-N
MW396.60 g/mol
LogP4.33
Rot. Bonds6

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

ethyl (1R,3aR,4R,5S,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (PubChem CID 101165667) has the molecular formula C21H36O5Si and a molecular weight of 396.60 g/mol. Its IUPAC name is ethyl (1R,3aR,4R,5S,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3aR,4R,5S,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
PubChem CID101165667
Molecular FormulaC21H36O5Si
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Nameethyl (1R,3aR,4R,5S,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C(=O)O[C@H](CC)[C@H]2C=C(C)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O5Si/c1-9-16-14-11-13(3)15(12-25-27(7,8)21(4,5)6)18(19(22)24-10-2)17(14)20(23)26-16/h11,14-18H,9-10,12H2,1-8H3/t14-,15-,16-,17-,18-/m1/s1
InChIKeyGPZMHRXSGPQPNL-DUQPFJRNSA-N
XLogP4.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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 ethyl (1R,3aR,4R,5S,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The IUPAC name of ethyl (1R,3aR,4R,5S,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (CID 101165667) is ethyl (1R,3aR,4R,5S,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.
What is the SMILES notation for ethyl (1R,3aR,4R,5S,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The canonical SMILES for ethyl (1R,3aR,4R,5S,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@H](CC)[C@H]2C=C(C)[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (1R,3aR,4R,5S,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The InChIKey is GPZMHRXSGPQPNL-DUQPFJRNSA-N. The full InChI is InChI=1S/C21H36O5Si/c1-9-16-14-11-13(3)15(12-25-27(7,8)21(4,5)6)18(19(22)24-10-2)17(14)20(23)26-16/h11,14-18H,9-10,12H2,1-8H3/t14-,15-,16-,17-,18-/m1/s1.
What are the key properties of ethyl (1R,3aR,4R,5S,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
ethyl (1R,3aR,4R,5S,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate has a molecular weight of 396.60 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3aR,4R,5S,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 101165667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).