(E,4R,5R,11S)-11-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-(2-methoxyethoxymethoxy)dodec-2-enoic acid

C34H50O8Si — CID 102030320

IUPAC(E,4R,5R,11S)-11-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-(2-methoxyethoxymethoxy)dodec-2-enoic acid
SMILESCOCCOCO[C@H](/C=C/C(=O)O)[C@@H](CCCCC[C@H](C)OC(C)=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H50O8Si/c1-27(41-28(2)35)16-10-7-15-21-32(31(22-23-33(36)37)40-26-39-25-24-38-6)42-43(34(3,4)5,29-17-11-8-12-18-29)30-19-13-9-14-20-30/h8-9,11-14,17-20,22-23,27,31-32H,7,10,15-16,21,24-26H2,1-6H3,(H,36,37)/b23-22+/t27-,31+,32+/m0/s1
InChIKeyLFKRVKOLAHGAIT-CUSDCKOXSA-N
MW614.85 g/mol
LogP5.48
Rot. Bonds20

About (E,4R,5R,11S)-11-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-(2-methoxyethoxymethoxy)dodec-2-enoic acid

(E,4R,5R,11S)-11-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-(2-methoxyethoxymethoxy)dodec-2-enoic acid (PubChem CID 102030320) has the molecular formula C34H50O8Si and a molecular weight of 614.85 g/mol. Its IUPAC name is (E,4R,5R,11S)-11-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-(2-methoxyethoxymethoxy)dodec-2-enoic acid.

Molecular Properties

Compound Name(E,4R,5R,11S)-11-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-(2-methoxyethoxymethoxy)dodec-2-enoic acid
PubChem CID102030320
Molecular FormulaC34H50O8Si
Molecular Weight614.85 g/mol
Exact Mass614.33
IUPAC Name(E,4R,5R,11S)-11-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-(2-methoxyethoxymethoxy)dodec-2-enoic acid
SMILESCOCCOCO[C@H](/C=C/C(=O)O)[C@@H](CCCCC[C@H](C)OC(C)=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H50O8Si/c1-27(41-28(2)35)16-10-7-15-21-32(31(22-23-33(36)37)40-26-39-25-24-38-6)42-43(34(3,4)5,29-17-11-8-12-18-29)30-19-13-9-14-20-30/h8-9,11-14,17-20,22-23,27,31-32H,7,10,15-16,21,24-26H2,1-6H3,(H,36,37)/b23-22+/t27-,31+,32+/m0/s1
InChIKeyLFKRVKOLAHGAIT-CUSDCKOXSA-N
XLogP5.48
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.85
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,9R)-9-[tert-butyl(diphenyl)silyl]oxy-3-(2-methoxyethoxymethoxy)-1-[(R)-(4-methylphenyl)sulfinyl]decan-2-ol
CID 11006823
tert-butyl-diphenyl-tetradecan-2-yloxysilane
CID 71344239
(3R)-3-[tert-butyl(diphenyl)silyl]oxyoctan-2-ol
CID 58876341
tert-butyl-diphenyl-[(2S)-undec-10-en-2-yl]oxysilane
CID 11988597
tert-butyl-[(2R)-hexan-2-yl]oxy-diphenylsilane
CID 134846417
(2S,3R,4S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methoxyethoxymethoxy)hept-6-en-2-ol
CID 11799151
[(2E,4R,5R,7E,9E,13S,14S)-1-[tert-butyl(diphenyl)silyl]oxy-13-(2-methoxyethoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,4,7-trimethylhexadeca-2,7,9,15-tetraen-5-yl] acetate
CID 139252205
(Z)-19-[tert-butyl(diphenyl)silyl]oxyicos-5-en-1-ol
CID 153316559
methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxyhexadecanoate
CID 91533261
10-[tert-butyl(diphenyl)silyl]oxynonadecanoic acid
CID 123768020
(5S)-5-[tert-butyl(diphenyl)silyl]oxyhexanal
CID 24755231
[(E)-7-[tert-butyl(diphenyl)silyl]oxyoct-5-enyl] acetate
CID 58918269

Frequently Asked Questions

What is the IUPAC name of (E,4R,5R,11S)-11-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-(2-methoxyethoxymethoxy)dodec-2-enoic acid?
The IUPAC name of (E,4R,5R,11S)-11-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-(2-methoxyethoxymethoxy)dodec-2-enoic acid (CID 102030320) is (E,4R,5R,11S)-11-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-(2-methoxyethoxymethoxy)dodec-2-enoic acid.
What is the SMILES notation for (E,4R,5R,11S)-11-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-(2-methoxyethoxymethoxy)dodec-2-enoic acid?
The canonical SMILES for (E,4R,5R,11S)-11-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-(2-methoxyethoxymethoxy)dodec-2-enoic acid is COCCOCO[C@H](/C=C/C(=O)O)[C@@H](CCCCC[C@H](C)OC(C)=O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (E,4R,5R,11S)-11-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-(2-methoxyethoxymethoxy)dodec-2-enoic acid?
The InChIKey is LFKRVKOLAHGAIT-CUSDCKOXSA-N. The full InChI is InChI=1S/C34H50O8Si/c1-27(41-28(2)35)16-10-7-15-21-32(31(22-23-33(36)37)40-26-39-25-24-38-6)42-43(34(3,4)5,29-17-11-8-12-18-29)30-19-13-9-14-20-30/h8-9,11-14,17-20,22-23,27,31-32H,7,10,15-16,21,24-26H2,1-6H3,(H,36,37)/b23-22+/t27-,31+,32+/m0/s1.
What are the key properties of (E,4R,5R,11S)-11-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-(2-methoxyethoxymethoxy)dodec-2-enoic acid?
(E,4R,5R,11S)-11-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-(2-methoxyethoxymethoxy)dodec-2-enoic acid has a molecular weight of 614.85 g/mol, XLogP of 5.48, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5R,11S)-11-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-(2-methoxyethoxymethoxy)dodec-2-enoic acid is sourced from PubChem (CID 102030320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).