ethyl (E,2S,5S,6R)-5-hydroxy-2,6-dimethyl-7-tri(propan-2-yl)silyloxyhept-3-enoate

C20H40O4Si — CID 11394679

IUPACethyl (E,2S,5S,6R)-5-hydroxy-2,6-dimethyl-7-tri(propan-2-yl)silyloxyhept-3-enoate
SMILESCCOC(=O)[C@@H](C)/C=C/[C@H](O)[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C20H40O4Si/c1-10-23-20(22)17(8)11-12-19(21)18(9)13-24-25(14(2)3,15(4)5)16(6)7/h11-12,14-19,21H,10,13H2,1-9H3/b12-11+/t17-,18+,19-/m0/s1
InChIKeyJBWSVBXDHMVRFJ-BGQADETBSA-N
MW372.62 g/mol
LogP4.93
Rot. Bonds11

About ethyl (E,2S,5S,6R)-5-hydroxy-2,6-dimethyl-7-tri(propan-2-yl)silyloxyhept-3-enoate

ethyl (E,2S,5S,6R)-5-hydroxy-2,6-dimethyl-7-tri(propan-2-yl)silyloxyhept-3-enoate (PubChem CID 11394679) has the molecular formula C20H40O4Si and a molecular weight of 372.62 g/mol. Its IUPAC name is ethyl (E,2S,5S,6R)-5-hydroxy-2,6-dimethyl-7-tri(propan-2-yl)silyloxyhept-3-enoate.

Molecular Properties

Compound Nameethyl (E,2S,5S,6R)-5-hydroxy-2,6-dimethyl-7-tri(propan-2-yl)silyloxyhept-3-enoate
PubChem CID11394679
Molecular FormulaC20H40O4Si
Molecular Weight372.62 g/mol
Exact Mass372.27
IUPAC Nameethyl (E,2S,5S,6R)-5-hydroxy-2,6-dimethyl-7-tri(propan-2-yl)silyloxyhept-3-enoate
SMILESCCOC(=O)[C@@H](C)/C=C/[C@H](O)[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C20H40O4Si/c1-10-23-20(22)17(8)11-12-19(21)18(9)13-24-25(14(2)3,15(4)5)16(6)7/h11-12,14-19,21H,10,13H2,1-9H3/b12-11+/t17-,18+,19-/m0/s1
InChIKeyJBWSVBXDHMVRFJ-BGQADETBSA-N
XLogP4.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.62
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (E,2S,5S,6R)-5-hydroxy-2,6-dimethyl-7-tri(propan-2-yl)silyloxyhept-3-enoate with MolForge

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Related Compounds

(4S,8-diacetyloxy-2,6-octadiene
CID 5468986
[(E,5S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate
CID 59466626
[(3Z,5S,6E,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate
CID 59466696
[(3Z,5S,6E,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate
CID 88956753
[(E,5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate
CID 88956754
[(5S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate
CID 90830385
[(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate
CID 90993947
[(5S,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate
CID 91130940
[(5S,8R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate
CID 91321476
[(3Z,5S,6E,8R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldeca-3,6-dienyl] 2,2-dimethylpropanoate
CID 173472215
[(E,5S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-5-hydroxy-8-methyldec-6-en-3-ynyl] 2,2-dimethylpropanoate
CID 173472217
ethyl (E,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6-methylhept-2-enoate
CID 11141640

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2S,5S,6R)-5-hydroxy-2,6-dimethyl-7-tri(propan-2-yl)silyloxyhept-3-enoate?
The IUPAC name of ethyl (E,2S,5S,6R)-5-hydroxy-2,6-dimethyl-7-tri(propan-2-yl)silyloxyhept-3-enoate (CID 11394679) is ethyl (E,2S,5S,6R)-5-hydroxy-2,6-dimethyl-7-tri(propan-2-yl)silyloxyhept-3-enoate.
What is the SMILES notation for ethyl (E,2S,5S,6R)-5-hydroxy-2,6-dimethyl-7-tri(propan-2-yl)silyloxyhept-3-enoate?
The canonical SMILES for ethyl (E,2S,5S,6R)-5-hydroxy-2,6-dimethyl-7-tri(propan-2-yl)silyloxyhept-3-enoate is CCOC(=O)[C@@H](C)/C=C/[C@H](O)[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of ethyl (E,2S,5S,6R)-5-hydroxy-2,6-dimethyl-7-tri(propan-2-yl)silyloxyhept-3-enoate?
The InChIKey is JBWSVBXDHMVRFJ-BGQADETBSA-N. The full InChI is InChI=1S/C20H40O4Si/c1-10-23-20(22)17(8)11-12-19(21)18(9)13-24-25(14(2)3,15(4)5)16(6)7/h11-12,14-19,21H,10,13H2,1-9H3/b12-11+/t17-,18+,19-/m0/s1.
What are the key properties of ethyl (E,2S,5S,6R)-5-hydroxy-2,6-dimethyl-7-tri(propan-2-yl)silyloxyhept-3-enoate?
ethyl (E,2S,5S,6R)-5-hydroxy-2,6-dimethyl-7-tri(propan-2-yl)silyloxyhept-3-enoate has a molecular weight of 372.62 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2S,5S,6R)-5-hydroxy-2,6-dimethyl-7-tri(propan-2-yl)silyloxyhept-3-enoate is sourced from PubChem (CID 11394679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).