[(Z,2S,7S)-2-[tert-butyl(diphenyl)silyl]oxy-7-(methoxyphosphanylmethyl)undec-4-en-6-yl] benzoate

C36H49O4PSi — CID 58304441

IUPAC[(Z,2S,7S)-2-[tert-butyl(diphenyl)silyl]oxy-7-(methoxyphosphanylmethyl)undec-4-en-6-yl] benzoate
SMILESCCCC[C@H](CPOC)C(/C=C\C[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C36H49O4PSi/c1-7-8-20-31(28-41-38-6)34(39-35(37)30-21-12-9-13-22-30)27-18-19-29(2)40-42(36(3,4)5,32-23-14-10-15-24-32)33-25-16-11-17-26-33/h9-18,21-27,29,31,34,41H,7-8,19-20,28H2,1-6H3/b27-18-/t29-,31+,34?/m0/s1
InChIKeyDMVCTXUIARTTPN-WJRKMSJOSA-N
MW604.84 g/mol
LogP8.17
Rot. Bonds16

About [(Z,2S,7S)-2-[tert-butyl(diphenyl)silyl]oxy-7-(methoxyphosphanylmethyl)undec-4-en-6-yl] benzoate

[(Z,2S,7S)-2-[tert-butyl(diphenyl)silyl]oxy-7-(methoxyphosphanylmethyl)undec-4-en-6-yl] benzoate (PubChem CID 58304441) has the molecular formula C36H49O4PSi and a molecular weight of 604.84 g/mol. Its IUPAC name is [(Z,2S,7S)-2-[tert-butyl(diphenyl)silyl]oxy-7-(methoxyphosphanylmethyl)undec-4-en-6-yl] benzoate.

Molecular Properties

Compound Name[(Z,2S,7S)-2-[tert-butyl(diphenyl)silyl]oxy-7-(methoxyphosphanylmethyl)undec-4-en-6-yl] benzoate
PubChem CID58304441
Molecular FormulaC36H49O4PSi
Molecular Weight604.84 g/mol
Exact Mass604.31
IUPAC Name[(Z,2S,7S)-2-[tert-butyl(diphenyl)silyl]oxy-7-(methoxyphosphanylmethyl)undec-4-en-6-yl] benzoate
SMILESCCCC[C@H](CPOC)C(/C=C\C[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)c1ccccc1
InChIInChI=1S/C36H49O4PSi/c1-7-8-20-31(28-41-38-6)34(39-35(37)30-21-12-9-13-22-30)27-18-19-29(2)40-42(36(3,4)5,32-23-14-10-15-24-32)33-25-16-11-17-26-33/h9-18,21-27,29,31,34,41H,7-8,19-20,28H2,1-6H3/b27-18-/t29-,31+,34?/m0/s1
InChIKeyDMVCTXUIARTTPN-WJRKMSJOSA-N
XLogP8.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.84
LogP ≤ 58.17
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z,2S,7S)-2-[tert-butyl(diphenyl)silyl]oxy-7-(methoxyphosphanylmethyl)undec-4-en-6-yl] benzoate?
The IUPAC name of [(Z,2S,7S)-2-[tert-butyl(diphenyl)silyl]oxy-7-(methoxyphosphanylmethyl)undec-4-en-6-yl] benzoate (CID 58304441) is [(Z,2S,7S)-2-[tert-butyl(diphenyl)silyl]oxy-7-(methoxyphosphanylmethyl)undec-4-en-6-yl] benzoate.
What is the SMILES notation for [(Z,2S,7S)-2-[tert-butyl(diphenyl)silyl]oxy-7-(methoxyphosphanylmethyl)undec-4-en-6-yl] benzoate?
The canonical SMILES for [(Z,2S,7S)-2-[tert-butyl(diphenyl)silyl]oxy-7-(methoxyphosphanylmethyl)undec-4-en-6-yl] benzoate is CCCC[C@H](CPOC)C(/C=C\C[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(=O)c1ccccc1.
What is the InChIKey of [(Z,2S,7S)-2-[tert-butyl(diphenyl)silyl]oxy-7-(methoxyphosphanylmethyl)undec-4-en-6-yl] benzoate?
The InChIKey is DMVCTXUIARTTPN-WJRKMSJOSA-N. The full InChI is InChI=1S/C36H49O4PSi/c1-7-8-20-31(28-41-38-6)34(39-35(37)30-21-12-9-13-22-30)27-18-19-29(2)40-42(36(3,4)5,32-23-14-10-15-24-32)33-25-16-11-17-26-33/h9-18,21-27,29,31,34,41H,7-8,19-20,28H2,1-6H3/b27-18-/t29-,31+,34?/m0/s1.
What are the key properties of [(Z,2S,7S)-2-[tert-butyl(diphenyl)silyl]oxy-7-(methoxyphosphanylmethyl)undec-4-en-6-yl] benzoate?
[(Z,2S,7S)-2-[tert-butyl(diphenyl)silyl]oxy-7-(methoxyphosphanylmethyl)undec-4-en-6-yl] benzoate has a molecular weight of 604.84 g/mol, XLogP of 8.17, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S,7S)-2-[tert-butyl(diphenyl)silyl]oxy-7-(methoxyphosphanylmethyl)undec-4-en-6-yl] benzoate is sourced from PubChem (CID 58304441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).