ethyl (2E,4S,5Z,7S,8Z,13S)-4-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-7-methoxytetradeca-2,5,8-trienoate

C33H46O5Si — CID 166444802

IUPACethyl (2E,4S,5Z,7S,8Z,13S)-4-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-7-methoxytetradeca-2,5,8-trienoate
SMILESCCOC(=O)/C=C/[C@H](/C=C\[C@H](/C=C\CCC[C@H](C)O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H46O5Si/c1-7-37-32(35)26-25-29(24-23-28(36-6)18-12-8-11-17-27(2)34)38-39(33(3,4)5,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h9-10,12-16,18-29,34H,7-8,11,17H2,1-6H3/b18-12-,24-23-,26-25+/t27-,28-,29-/m0/s1
InChIKeyNZNUOHGBJPWYLS-APKPEVTOSA-N
MW550.81 g/mol
LogP5.73
Rot. Bonds15

About ethyl (2E,4S,5Z,7S,8Z,13S)-4-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-7-methoxytetradeca-2,5,8-trienoate

ethyl (2E,4S,5Z,7S,8Z,13S)-4-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-7-methoxytetradeca-2,5,8-trienoate (PubChem CID 166444802) has the molecular formula C33H46O5Si and a molecular weight of 550.81 g/mol. Its IUPAC name is ethyl (2E,4S,5Z,7S,8Z,13S)-4-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-7-methoxytetradeca-2,5,8-trienoate.

Molecular Properties

Compound Nameethyl (2E,4S,5Z,7S,8Z,13S)-4-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-7-methoxytetradeca-2,5,8-trienoate
PubChem CID166444802
Molecular FormulaC33H46O5Si
Molecular Weight550.81 g/mol
Exact Mass550.31
IUPAC Nameethyl (2E,4S,5Z,7S,8Z,13S)-4-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-7-methoxytetradeca-2,5,8-trienoate
SMILESCCOC(=O)/C=C/[C@H](/C=C\[C@H](/C=C\CCC[C@H](C)O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H46O5Si/c1-7-37-32(35)26-25-29(24-23-28(36-6)18-12-8-11-17-27(2)34)38-39(33(3,4)5,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h9-10,12-16,18-29,34H,7-8,11,17H2,1-6H3/b18-12-,24-23-,26-25+/t27-,28-,29-/m0/s1
InChIKeyNZNUOHGBJPWYLS-APKPEVTOSA-N
XLogP5.73
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.81
LogP ≤ 55.73
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4S,5Z,7S,8Z,13S)-4-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-7-methoxytetradeca-2,5,8-trienoate?
The IUPAC name of ethyl (2E,4S,5Z,7S,8Z,13S)-4-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-7-methoxytetradeca-2,5,8-trienoate (CID 166444802) is ethyl (2E,4S,5Z,7S,8Z,13S)-4-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-7-methoxytetradeca-2,5,8-trienoate.
What is the SMILES notation for ethyl (2E,4S,5Z,7S,8Z,13S)-4-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-7-methoxytetradeca-2,5,8-trienoate?
The canonical SMILES for ethyl (2E,4S,5Z,7S,8Z,13S)-4-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-7-methoxytetradeca-2,5,8-trienoate is CCOC(=O)/C=C/[C@H](/C=C\[C@H](/C=C\CCC[C@H](C)O)OC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl (2E,4S,5Z,7S,8Z,13S)-4-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-7-methoxytetradeca-2,5,8-trienoate?
The InChIKey is NZNUOHGBJPWYLS-APKPEVTOSA-N. The full InChI is InChI=1S/C33H46O5Si/c1-7-37-32(35)26-25-29(24-23-28(36-6)18-12-8-11-17-27(2)34)38-39(33(3,4)5,30-19-13-9-14-20-30)31-21-15-10-16-22-31/h9-10,12-16,18-29,34H,7-8,11,17H2,1-6H3/b18-12-,24-23-,26-25+/t27-,28-,29-/m0/s1.
What are the key properties of ethyl (2E,4S,5Z,7S,8Z,13S)-4-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-7-methoxytetradeca-2,5,8-trienoate?
ethyl (2E,4S,5Z,7S,8Z,13S)-4-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-7-methoxytetradeca-2,5,8-trienoate has a molecular weight of 550.81 g/mol, XLogP of 5.73, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4S,5Z,7S,8Z,13S)-4-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-7-methoxytetradeca-2,5,8-trienoate is sourced from PubChem (CID 166444802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).