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

C23H38O5Si — CID 101165665

IUPACtert-butyl (1R,3aR,4R,5S,7aS)-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)OC(C)(C)C
InChIInChI=1S/C23H38O5Si/c1-11-17-15-12-14(2)16(13-26-29(9,10)23(6,7)8)19(18(15)20(24)27-17)21(25)28-22(3,4)5/h11-12,15-19H,1,13H2,2-10H3/t15-,16-,17-,18-,19-/m1/s1
InChIKeyOPOPHZOKYXUNLA-FVVUREQNSA-N
MW422.64 g/mol
LogP4.89
Rot. Bonds5

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

tert-butyl (1R,3aR,4R,5S,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (PubChem CID 101165665) has the molecular formula C23H38O5Si and a molecular weight of 422.64 g/mol. Its IUPAC name is tert-butyl (1R,3aR,4R,5S,7aS)-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 Nametert-butyl (1R,3aR,4R,5S,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
PubChem CID101165665
Molecular FormulaC23H38O5Si
Molecular Weight422.64 g/mol
Exact Mass422.25
IUPAC Nametert-butyl (1R,3aR,4R,5S,7aS)-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)OC(C)(C)C
InChIInChI=1S/C23H38O5Si/c1-11-17-15-12-14(2)16(13-26-29(9,10)23(6,7)8)19(18(15)20(24)27-17)21(25)28-22(3,4)5/h11-12,15-19H,1,13H2,2-10H3/t15-,16-,17-,18-,19-/m1/s1
InChIKeyOPOPHZOKYXUNLA-FVVUREQNSA-N
XLogP4.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.64
LogP ≤ 54.89
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 tert-butyl (1R,3aR,4R,5S,7aS)-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 tert-butyl (1R,3aR,4R,5S,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (CID 101165665) is tert-butyl (1R,3aR,4R,5S,7aS)-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 tert-butyl (1R,3aR,4R,5S,7aS)-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 tert-butyl (1R,3aR,4R,5S,7aS)-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)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R,3aR,4R,5S,7aS)-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 OPOPHZOKYXUNLA-FVVUREQNSA-N. The full InChI is InChI=1S/C23H38O5Si/c1-11-17-15-12-14(2)16(13-26-29(9,10)23(6,7)8)19(18(15)20(24)27-17)21(25)28-22(3,4)5/h11-12,15-19H,1,13H2,2-10H3/t15-,16-,17-,18-,19-/m1/s1.
What are the key properties of tert-butyl (1R,3aR,4R,5S,7aS)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-ethenyl-6-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
tert-butyl (1R,3aR,4R,5S,7aS)-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 422.64 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3aR,4R,5S,7aS)-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 101165665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).