methyl (2R)-2-[1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]hexadec-1-enyl]hexacosanoate

C93H182O5Si — CID 123885196

IUPACmethyl (2R)-2-[1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]hexadec-1-enyl]hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC)C(=CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCCCCCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C93H182O5Si/c1-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-39-45-51-57-63-69-75-81-89(92(95)96-8)91(97-86(4)94)83-77-71-65-59-53-47-41-44-50-56-62-68-74-80-88-84-87(88)79-73-67-61-55-49-43-38-35-36-40-46-52-58-64-70-76-82-90(98-99(9,10)93(5,6)7)85(3)78-72-66-60-54-48-42-37-28-26-24-22-20-18-16-14-12-2/h83,85,87-90H,11-82,84H2,1-10H3/t85-,87-,88+,89+,90-/m0/s1
InChIKeyXQSBWELQEIBPKZ-YPFGGMJSSA-N
MW1408.56 g/mol
LogP33.01
Rot. Bonds80

About methyl (2R)-2-[1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]hexadec-1-enyl]hexacosanoate

methyl (2R)-2-[1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]hexadec-1-enyl]hexacosanoate (PubChem CID 123885196) has the molecular formula C93H182O5Si and a molecular weight of 1408.56 g/mol. Its IUPAC name is methyl (2R)-2-[1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]hexadec-1-enyl]hexacosanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]hexadec-1-enyl]hexacosanoate
PubChem CID123885196
Molecular FormulaC93H182O5Si
Molecular Weight1408.56 g/mol
Exact Mass1407.38
IUPAC Namemethyl (2R)-2-[1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]hexadec-1-enyl]hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC)C(=CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCCCCCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C93H182O5Si/c1-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-39-45-51-57-63-69-75-81-89(92(95)96-8)91(97-86(4)94)83-77-71-65-59-53-47-41-44-50-56-62-68-74-80-88-84-87(88)79-73-67-61-55-49-43-38-35-36-40-46-52-58-64-70-76-82-90(98-99(9,10)93(5,6)7)85(3)78-72-66-60-54-48-42-37-28-26-24-22-20-18-16-14-12-2/h83,85,87-90H,11-82,84H2,1-10H3/t85-,87-,88+,89+,90-/m0/s1
InChIKeyXQSBWELQEIBPKZ-YPFGGMJSSA-N
XLogP33.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds80
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001408.56
LogP ≤ 533.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]hexadec-1-enyl]hexacosanoate with MolForge

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Related Compounds

[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]methyl butanoate
CID 66909891
(Z,2R)-N-[(2S,3R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10-[(1S,2R)-2-decylcyclopropyl]decan-2-yl]-2-[tert-butyl(dimethyl)silyl]oxy-10-[(1S,2R)-2-decylcyclopropyl]dec-5-enamide
CID 11205448
2-[(2S)-2-[(1R,2S)-2-[(19S,20R)-19-[tert-butyl(dimethyl)silyl]oxy-20-methoxycarbonyldotetracontyl]cyclopropyl]propyl]hexadecanoic acid;methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-19-[(1S,2R)-2-[(2S)-4-[(2R)-icosan-2-yl]oxycarbonyloctadecan-2-yl]cyclopropyl]nonadecyl]tetracosanoate;(2S)-3-methylnonadecan-2-ol
CID 162107869
methyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-10-(2,2-dimethylpropanoyloxy)decyl]hexacosanoate
CID 90114889
2-[(1R,2R,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3,5-dihydroxycyclopentyl]acetic acid
CID 18636572
(Z,2S,3R)-2-azido-3-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-decylcyclopropyl]dodec-7-en-1-ol
CID 11785971
methyl 2-acetyloxy-10-(2-hexylcyclopropyl)decanoate
CID 544394
(2R)-2-[(1R)-1-hydroxy-18-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]pentacosanoic acid
CID 102574738
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate
CID 101115916
dimethyl 2-dodecylpropanedioate
CID 158514957
tert-butyl-dimethyl-[(Z,1S,2S)-1-pentyl-3-trimethylsilyl-2-tri(propan-2-yl)silyloxyoct-3-enoxy]silane
CID 101415913
methyl 7-[(1S,2R,3R)-3-acetyloxy-2-[(3S,4S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]cyclopentyl]hept-2-enoate
CID 57323008

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]hexadec-1-enyl]hexacosanoate?
The IUPAC name of methyl (2R)-2-[1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]hexadec-1-enyl]hexacosanoate (CID 123885196) is methyl (2R)-2-[1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]hexadec-1-enyl]hexacosanoate.
What is the SMILES notation for methyl (2R)-2-[1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]hexadec-1-enyl]hexacosanoate?
The canonical SMILES for methyl (2R)-2-[1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]hexadec-1-enyl]hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC)C(=CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCCCCCCCCCCCCCCCC)OC(C)=O.
What is the InChIKey of methyl (2R)-2-[1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]hexadec-1-enyl]hexacosanoate?
The InChIKey is XQSBWELQEIBPKZ-YPFGGMJSSA-N. The full InChI is InChI=1S/C93H182O5Si/c1-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-39-45-51-57-63-69-75-81-89(92(95)96-8)91(97-86(4)94)83-77-71-65-59-53-47-41-44-50-56-62-68-74-80-88-84-87(88)79-73-67-61-55-49-43-38-35-36-40-46-52-58-64-70-76-82-90(98-99(9,10)93(5,6)7)85(3)78-72-66-60-54-48-42-37-28-26-24-22-20-18-16-14-12-2/h83,85,87-90H,11-82,84H2,1-10H3/t85-,87-,88+,89+,90-/m0/s1.
What are the key properties of methyl (2R)-2-[1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]hexadec-1-enyl]hexacosanoate?
methyl (2R)-2-[1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]hexadec-1-enyl]hexacosanoate has a molecular weight of 1408.56 g/mol, XLogP of 33.01, 80 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-[tert-butyl(dimethyl)silyl]oxy-20-methyloctatriacontyl]cyclopropyl]hexadec-1-enyl]hexacosanoate is sourced from PubChem (CID 123885196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).