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

C21H34O5Si — CID 102207175

IUPACethyl (1S,3aS,4S,5R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-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](CO[Si](C)(C)C(C)(C)C)[C@@H]2C(=O)OCC
InChIInChI=1S/C21H34O5Si/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/h9,11,14-18H,1,10,12H2,2-8H3/t14-,15-,16-,17-,18-/m0/s1
InChIKeyAVQRPGDGULWVLS-ATIWLJMLSA-N
MW394.58 g/mol
LogP4.11
Rot. Bonds6

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

ethyl (1S,3aS,4S,5R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (PubChem CID 102207175) has the molecular formula C21H34O5Si and a molecular weight of 394.58 g/mol. Its IUPAC name is ethyl (1S,3aS,4S,5R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-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-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
PubChem CID102207175
Molecular FormulaC21H34O5Si
Molecular Weight394.58 g/mol
Exact Mass394.22
IUPAC Nameethyl (1S,3aS,4S,5R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-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](CO[Si](C)(C)C(C)(C)C)[C@@H]2C(=O)OCC
InChIInChI=1S/C21H34O5Si/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/h9,11,14-18H,1,10,12H2,2-8H3/t14-,15-,16-,17-,18-/m0/s1
InChIKeyAVQRPGDGULWVLS-ATIWLJMLSA-N
XLogP4.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.11
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-[[tert-butyl(dimethyl)silyl]oxymethyl]-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-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (CID 102207175) is ethyl (1S,3aS,4S,5R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-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-[[tert-butyl(dimethyl)silyl]oxymethyl]-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-[[tert-butyl(dimethyl)silyl]oxymethyl]-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](CO[Si](C)(C)C(C)(C)C)[C@@H]2C(=O)OCC.
What is the InChIKey of ethyl (1S,3aS,4S,5R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The InChIKey is AVQRPGDGULWVLS-ATIWLJMLSA-N. The full InChI is InChI=1S/C21H34O5Si/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/h9,11,14-18H,1,10,12H2,2-8H3/t14-,15-,16-,17-,18-/m0/s1.
What are the key properties of ethyl (1S,3aS,4S,5R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
ethyl (1S,3aS,4S,5R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate has a molecular weight of 394.58 g/mol, XLogP of 4.11, 6 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-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 102207175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).