[(3R,5Z,7R)-7-(2-trimethylsilylethoxymethoxy)octa-1,5-dien-3-yl] 2-phenylmethoxyacetate

C23H36O5Si — CID 100931159

IUPAC[(3R,5Z,7R)-7-(2-trimethylsilylethoxymethoxy)octa-1,5-dien-3-yl] 2-phenylmethoxyacetate
SMILESC=C[C@@H](C/C=C\[C@@H](C)OCOCC[Si](C)(C)C)OC(=O)COCc1ccccc1
InChIInChI=1S/C23H36O5Si/c1-6-22(28-23(24)18-26-17-21-12-8-7-9-13-21)14-10-11-20(2)27-19-25-15-16-29(3,4)5/h6-13,20,22H,1,14-19H2,2-5H3/b11-10-/t20-,22+/m1/s1
InChIKeyAZBGHIFRNOYVGQ-MLXJMKKPSA-N
MW420.62 g/mol
LogP4.96
Rot. Bonds15

About [(3R,5Z,7R)-7-(2-trimethylsilylethoxymethoxy)octa-1,5-dien-3-yl] 2-phenylmethoxyacetate

[(3R,5Z,7R)-7-(2-trimethylsilylethoxymethoxy)octa-1,5-dien-3-yl] 2-phenylmethoxyacetate (PubChem CID 100931159) has the molecular formula C23H36O5Si and a molecular weight of 420.62 g/mol. Its IUPAC name is [(3R,5Z,7R)-7-(2-trimethylsilylethoxymethoxy)octa-1,5-dien-3-yl] 2-phenylmethoxyacetate.

Molecular Properties

Compound Name[(3R,5Z,7R)-7-(2-trimethylsilylethoxymethoxy)octa-1,5-dien-3-yl] 2-phenylmethoxyacetate
PubChem CID100931159
Molecular FormulaC23H36O5Si
Molecular Weight420.62 g/mol
Exact Mass420.23
IUPAC Name[(3R,5Z,7R)-7-(2-trimethylsilylethoxymethoxy)octa-1,5-dien-3-yl] 2-phenylmethoxyacetate
SMILESC=C[C@@H](C/C=C\[C@@H](C)OCOCC[Si](C)(C)C)OC(=O)COCc1ccccc1
InChIInChI=1S/C23H36O5Si/c1-6-22(28-23(24)18-26-17-21-12-8-7-9-13-21)14-10-11-20(2)27-19-25-15-16-29(3,4)5/h6-13,20,22H,1,14-19H2,2-5H3/b11-10-/t20-,22+/m1/s1
InChIKeyAZBGHIFRNOYVGQ-MLXJMKKPSA-N
XLogP4.96
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R,5Z,7R)-7-(2-trimethylsilylethoxymethoxy)octa-1,5-dien-3-yl] 2-phenylmethoxyacetate with MolForge

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Related Compounds

(3S,7R)-3-ethenyl-2-phenylmethoxy-7-(2-trimethylsilylethoxymethoxy)oct-5-enoate
CID 57372725
trimethyl-[2-(phenylmethoxymethoxy)ethyl]silane
CID 15148810
methyl (2S,9R)-2-phenylmethoxy-9-(2-trimethylsilylethoxymethoxy)decanoate
CID 11732882
[(1S,4R)-3-methylidene-1-phenyl-4-(2-trimethylsilylethoxymethoxy)pentyl] (2S)-2-acetyloxy-2-phenylacetate
CID 10696666
(2S,3S)-3-hydroxy-2-[(1R)-1-(phenylmethoxymethoxy)ethyl]hex-5-enoic acid
CID 11822508
(4R)-4-(2-phenylmethoxyethyl)hex-5-en-2-one
CID 134968478
trimethyl-[2-[[(E,2S)-5-trichlorostannylpent-3-en-2-yl]oxymethoxy]ethyl]silane
CID 10527061
(2R)-2-(2-trimethylsilylethoxymethoxy)propanoic acid
CID 10775311
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
[(3R,5R)-5-(methoxymethoxy)-1-phenylmethoxyhept-6-en-3-yl] acetate
CID 50915848
[(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate
CID 15942144
N-methyl-2-[(2R)-2-phenylmethoxybut-3-enoxy]acetamide
CID 166937847

Frequently Asked Questions

What is the IUPAC name of [(3R,5Z,7R)-7-(2-trimethylsilylethoxymethoxy)octa-1,5-dien-3-yl] 2-phenylmethoxyacetate?
The IUPAC name of [(3R,5Z,7R)-7-(2-trimethylsilylethoxymethoxy)octa-1,5-dien-3-yl] 2-phenylmethoxyacetate (CID 100931159) is [(3R,5Z,7R)-7-(2-trimethylsilylethoxymethoxy)octa-1,5-dien-3-yl] 2-phenylmethoxyacetate.
What is the SMILES notation for [(3R,5Z,7R)-7-(2-trimethylsilylethoxymethoxy)octa-1,5-dien-3-yl] 2-phenylmethoxyacetate?
The canonical SMILES for [(3R,5Z,7R)-7-(2-trimethylsilylethoxymethoxy)octa-1,5-dien-3-yl] 2-phenylmethoxyacetate is C=C[C@@H](C/C=C\[C@@H](C)OCOCC[Si](C)(C)C)OC(=O)COCc1ccccc1.
What is the InChIKey of [(3R,5Z,7R)-7-(2-trimethylsilylethoxymethoxy)octa-1,5-dien-3-yl] 2-phenylmethoxyacetate?
The InChIKey is AZBGHIFRNOYVGQ-MLXJMKKPSA-N. The full InChI is InChI=1S/C23H36O5Si/c1-6-22(28-23(24)18-26-17-21-12-8-7-9-13-21)14-10-11-20(2)27-19-25-15-16-29(3,4)5/h6-13,20,22H,1,14-19H2,2-5H3/b11-10-/t20-,22+/m1/s1.
What are the key properties of [(3R,5Z,7R)-7-(2-trimethylsilylethoxymethoxy)octa-1,5-dien-3-yl] 2-phenylmethoxyacetate?
[(3R,5Z,7R)-7-(2-trimethylsilylethoxymethoxy)octa-1,5-dien-3-yl] 2-phenylmethoxyacetate has a molecular weight of 420.62 g/mol, XLogP of 4.96, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5Z,7R)-7-(2-trimethylsilylethoxymethoxy)octa-1,5-dien-3-yl] 2-phenylmethoxyacetate is sourced from PubChem (CID 100931159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).