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

C18H32O4Si — CID 10925868

IUPACethyl (3R,3aS,4S,7aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carboxylate
SMILESCCOC(=O)[C@H]1CC=C[C@H]2CO[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]12
InChIInChI=1S/C18H32O4Si/c1-7-20-17(19)14-10-8-9-13-11-21-15(16(13)14)12-22-23(5,6)18(2,3)4/h8-9,13-16H,7,10-12H2,1-6H3/t13-,14-,15-,16-/m0/s1
InChIKeyUMKDYDYOMRFICL-VGWMRTNUSA-N
MW340.54 g/mol
LogP3.78
Rot. Bonds5

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

ethyl (3R,3aS,4S,7aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carboxylate (PubChem CID 10925868) has the molecular formula C18H32O4Si and a molecular weight of 340.54 g/mol. Its IUPAC name is ethyl (3R,3aS,4S,7aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aS,4S,7aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carboxylate
PubChem CID10925868
Molecular FormulaC18H32O4Si
Molecular Weight340.54 g/mol
Exact Mass340.21
IUPAC Nameethyl (3R,3aS,4S,7aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carboxylate
SMILESCCOC(=O)[C@H]1CC=C[C@H]2CO[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]12
InChIInChI=1S/C18H32O4Si/c1-7-20-17(19)14-10-8-9-13-11-21-15(16(13)14)12-22-23(5,6)18(2,3)4/h8-9,13-16H,7,10-12H2,1-6H3/t13-,14-,15-,16-/m0/s1
InChIKeyUMKDYDYOMRFICL-VGWMRTNUSA-N
XLogP3.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3R,3aS,4S,7aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carboxylate?
The IUPAC name of ethyl (3R,3aS,4S,7aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carboxylate (CID 10925868) is ethyl (3R,3aS,4S,7aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carboxylate.
What is the SMILES notation for ethyl (3R,3aS,4S,7aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carboxylate?
The canonical SMILES for ethyl (3R,3aS,4S,7aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carboxylate is CCOC(=O)[C@H]1CC=C[C@H]2CO[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]12.
What is the InChIKey of ethyl (3R,3aS,4S,7aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carboxylate?
The InChIKey is UMKDYDYOMRFICL-VGWMRTNUSA-N. The full InChI is InChI=1S/C18H32O4Si/c1-7-20-17(19)14-10-8-9-13-11-21-15(16(13)14)12-22-23(5,6)18(2,3)4/h8-9,13-16H,7,10-12H2,1-6H3/t13-,14-,15-,16-/m0/s1.
What are the key properties of ethyl (3R,3aS,4S,7aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carboxylate?
ethyl (3R,3aS,4S,7aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carboxylate has a molecular weight of 340.54 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aS,4S,7aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carboxylate is sourced from PubChem (CID 10925868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).