[(3R,5S,7E,9E,11R,12R,14E)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-12-methyl-16-oxohexadeca-7,9,14-trien-3-yl] benzoate

C54H72O7Si2 — CID 11434479

IUPAC[(3R,5S,7E,9E,11R,12R,14E)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-12-methyl-16-oxohexadeca-7,9,14-trien-3-yl] benzoate
SMILESCOc1ccc(CO[C@@H](/C=C/C=C/C[C@@H](C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)c2ccccc2)O[Si](C)(C)C(C)(C)C)[C@H](C)C/C=C/C=O)cc1
InChIInChI=1S/C54H72O7Si2/c1-43(25-23-24-39-55)51(58-42-44-34-36-46(57-8)37-35-44)33-22-12-17-28-48(61-62(9,10)53(2,3)4)41-47(60-52(56)45-26-15-11-16-27-45)38-40-59-63(54(5,6)7,49-29-18-13-19-30-49)50-31-20-14-21-32-50/h11-24,26-27,29-37,39,43,47-48,51H,25,28,38,40-42H2,1-10H3/b17-12+,24-23+,33-22+/t43-,47-,48+,51+/m1/s1
InChIKeyAQHHTQUMNOHQSZ-CPBCKHFPSA-N
MW889.34 g/mol
LogP11.84
Rot. Bonds24

About [(3R,5S,7E,9E,11R,12R,14E)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-12-methyl-16-oxohexadeca-7,9,14-trien-3-yl] benzoate

[(3R,5S,7E,9E,11R,12R,14E)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-12-methyl-16-oxohexadeca-7,9,14-trien-3-yl] benzoate (PubChem CID 11434479) has the molecular formula C54H72O7Si2 and a molecular weight of 889.34 g/mol. Its IUPAC name is [(3R,5S,7E,9E,11R,12R,14E)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-12-methyl-16-oxohexadeca-7,9,14-trien-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,5S,7E,9E,11R,12R,14E)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-12-methyl-16-oxohexadeca-7,9,14-trien-3-yl] benzoate
PubChem CID11434479
Molecular FormulaC54H72O7Si2
Molecular Weight889.34 g/mol
Exact Mass888.48
IUPAC Name[(3R,5S,7E,9E,11R,12R,14E)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-12-methyl-16-oxohexadeca-7,9,14-trien-3-yl] benzoate
SMILESCOc1ccc(CO[C@@H](/C=C/C=C/C[C@@H](C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)c2ccccc2)O[Si](C)(C)C(C)(C)C)[C@H](C)C/C=C/C=O)cc1
InChIInChI=1S/C54H72O7Si2/c1-43(25-23-24-39-55)51(58-42-44-34-36-46(57-8)37-35-44)33-22-12-17-28-48(61-62(9,10)53(2,3)4)41-47(60-52(56)45-26-15-11-16-27-45)38-40-59-63(54(5,6)7,49-29-18-13-19-30-49)50-31-20-14-21-32-50/h11-24,26-27,29-37,39,43,47-48,51H,25,28,38,40-42H2,1-10H3/b17-12+,24-23+,33-22+/t43-,47-,48+,51+/m1/s1
InChIKeyAQHHTQUMNOHQSZ-CPBCKHFPSA-N
XLogP11.84
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.34
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,5S,7E,9E,11R,12R,14E)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-12-methyl-16-oxohexadeca-7,9,14-trien-3-yl] benzoate with MolForge

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Related Compounds

5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]pentanal
CID 75162787
[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]butan-2-yl] benzoate
CID 156755731
[(3R,4S,7R,8R,9S)-12-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-3,7,9-trimethyldodec-1-en-4-yl] benzoate
CID 10746096
(3R,4R,5E,7S,8S,9E,11R,12S,13R,14S)-11,15-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[tert-butyl(diphenyl)silyl]oxy-3,13-bis[(4-methoxyphenyl)methoxy]-4,8,10,12,14-pentamethylpentadeca-5,9-dien-7-ol
CID 102380785
[(1R,2S,3S)-2-[(3R,5R)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-5-methyl-2-oxoheptyl]-3-[tert-butyl(diphenyl)silyl]oxy-3-methylcyclopentyl]methyl benzoate
CID 102188341
(3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal
CID 23636317
[(2R,3S,4E,6E,8E,10E)-3-[tert-butyl(dimethyl)silyl]oxy-12-oxododeca-4,6,8,10-tetraen-2-yl] benzoate
CID 11059015
ethyl (2E,4E,6E,8E,11S,12S,13R,15S,17R)-11,15,17-tris[[tert-butyl(dimethyl)silyl]oxy]-19-[tert-butyl(diphenyl)silyl]oxy-13-hydroxy-12-methylnonadeca-2,4,6,8-tetraenoate
CID 102469962
(3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-10-[tert-butyl(diphenyl)silyl]oxy-1-diethoxyphosphoryl-6-[(4-methoxyphenyl)methoxy]-3-methyldecan-2-one
CID 11262939
(3S,4S)-6-[tert-butyl(diphenyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyhexan-2-one
CID 11753665
(2S,4S,5S,6R,7R,8R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-11-[tert-butyl(diphenyl)silyl]oxy-2-ethyl-5-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-7-phenylmethoxyundecan-1-ol
CID 71696774
methyl (E,4R,5S)-7-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-phenylmethoxyhept-2-enoate
CID 71547180

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,7E,9E,11R,12R,14E)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-12-methyl-16-oxohexadeca-7,9,14-trien-3-yl] benzoate?
The IUPAC name of [(3R,5S,7E,9E,11R,12R,14E)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-12-methyl-16-oxohexadeca-7,9,14-trien-3-yl] benzoate (CID 11434479) is [(3R,5S,7E,9E,11R,12R,14E)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-12-methyl-16-oxohexadeca-7,9,14-trien-3-yl] benzoate.
What is the SMILES notation for [(3R,5S,7E,9E,11R,12R,14E)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-12-methyl-16-oxohexadeca-7,9,14-trien-3-yl] benzoate?
The canonical SMILES for [(3R,5S,7E,9E,11R,12R,14E)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-12-methyl-16-oxohexadeca-7,9,14-trien-3-yl] benzoate is COc1ccc(CO[C@@H](/C=C/C=C/C[C@@H](C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(=O)c2ccccc2)O[Si](C)(C)C(C)(C)C)[C@H](C)C/C=C/C=O)cc1.
What is the InChIKey of [(3R,5S,7E,9E,11R,12R,14E)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-12-methyl-16-oxohexadeca-7,9,14-trien-3-yl] benzoate?
The InChIKey is AQHHTQUMNOHQSZ-CPBCKHFPSA-N. The full InChI is InChI=1S/C54H72O7Si2/c1-43(25-23-24-39-55)51(58-42-44-34-36-46(57-8)37-35-44)33-22-12-17-28-48(61-62(9,10)53(2,3)4)41-47(60-52(56)45-26-15-11-16-27-45)38-40-59-63(54(5,6)7,49-29-18-13-19-30-49)50-31-20-14-21-32-50/h11-24,26-27,29-37,39,43,47-48,51H,25,28,38,40-42H2,1-10H3/b17-12+,24-23+,33-22+/t43-,47-,48+,51+/m1/s1.
What are the key properties of [(3R,5S,7E,9E,11R,12R,14E)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-12-methyl-16-oxohexadeca-7,9,14-trien-3-yl] benzoate?
[(3R,5S,7E,9E,11R,12R,14E)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-12-methyl-16-oxohexadeca-7,9,14-trien-3-yl] benzoate has a molecular weight of 889.34 g/mol, XLogP of 11.84, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,7E,9E,11R,12R,14E)-5-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-12-methyl-16-oxohexadeca-7,9,14-trien-3-yl] benzoate is sourced from PubChem (CID 11434479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).