ethyl (E,5R)-8-trimethylsilyl-5-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate

C22H42O3Si2 — CID 10960588

IUPACethyl (E,5R)-8-trimethylsilyl-5-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate
SMILESCCOC(=O)/C=C/C[C@H](CC#C[Si](C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C22H42O3Si2/c1-11-24-22(23)16-12-14-21(15-13-17-26(8,9)10)25-27(18(2)3,19(4)5)20(6)7/h12,16,18-21H,11,14-15H2,1-10H3/b16-12+/t21-/m1/s1
InChIKeyJLNOUCATRSIJPG-CZIOWHBQSA-N
MW410.75 g/mol
LogP6.33
Rot. Bonds10

About ethyl (E,5R)-8-trimethylsilyl-5-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate

ethyl (E,5R)-8-trimethylsilyl-5-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate (PubChem CID 10960588) has the molecular formula C22H42O3Si2 and a molecular weight of 410.75 g/mol. Its IUPAC name is ethyl (E,5R)-8-trimethylsilyl-5-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate.

Molecular Properties

Compound Nameethyl (E,5R)-8-trimethylsilyl-5-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate
PubChem CID10960588
Molecular FormulaC22H42O3Si2
Molecular Weight410.75 g/mol
Exact Mass410.27
IUPAC Nameethyl (E,5R)-8-trimethylsilyl-5-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate
SMILESCCOC(=O)/C=C/C[C@H](CC#C[Si](C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C22H42O3Si2/c1-11-24-22(23)16-12-14-21(15-13-17-26(8,9)10)25-27(18(2)3,19(4)5)20(6)7/h12,16,18-21H,11,14-15H2,1-10H3/b16-12+/t21-/m1/s1
InChIKeyJLNOUCATRSIJPG-CZIOWHBQSA-N
XLogP6.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.75
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (E,5R)-8-trimethylsilyl-5-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5R)-8-trimethylsilyl-5-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate?
The IUPAC name of ethyl (E,5R)-8-trimethylsilyl-5-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate (CID 10960588) is ethyl (E,5R)-8-trimethylsilyl-5-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate.
What is the SMILES notation for ethyl (E,5R)-8-trimethylsilyl-5-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate?
The canonical SMILES for ethyl (E,5R)-8-trimethylsilyl-5-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate is CCOC(=O)/C=C/C[C@H](CC#C[Si](C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of ethyl (E,5R)-8-trimethylsilyl-5-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate?
The InChIKey is JLNOUCATRSIJPG-CZIOWHBQSA-N. The full InChI is InChI=1S/C22H42O3Si2/c1-11-24-22(23)16-12-14-21(15-13-17-26(8,9)10)25-27(18(2)3,19(4)5)20(6)7/h12,16,18-21H,11,14-15H2,1-10H3/b16-12+/t21-/m1/s1.
What are the key properties of ethyl (E,5R)-8-trimethylsilyl-5-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate?
ethyl (E,5R)-8-trimethylsilyl-5-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate has a molecular weight of 410.75 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5R)-8-trimethylsilyl-5-tri(propan-2-yl)silyloxyoct-2-en-7-ynoate is sourced from PubChem (CID 10960588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).