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

C92H182O5Si — CID 153420969

IUPACmethyl (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
SMILESCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@H](CCCCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CC(CCCCCCCCCCCCCC)C(=O)O[C@H](C)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C92H182O5Si/c1-12-15-18-21-24-27-30-33-35-37-38-39-40-45-49-54-59-64-69-74-79-87(91(94)95-9)89(97-98(10,11)92(6,7)8)80-75-70-65-60-55-50-46-42-41-44-48-53-57-62-67-72-77-85-82-88(85)83(4)81-86(78-73-68-63-58-52-32-29-26-23-20-17-14-3)90(93)96-84(5)76-71-66-61-56-51-47-43-36-34-31-28-25-22-19-16-13-2/h83-89H,12-82H2,1-11H3/t83-,84+,85-,86?,87+,88+,89-/m0/s1
InChIKeyCAXMUBAXEIHCRN-HELBFFKGSA-N
MW1396.55 g/mol
LogP32.35
Rot. Bonds79

About 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

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 (PubChem CID 153420969) has the molecular formula C92H182O5Si and a molecular weight of 1396.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID153420969
Molecular FormulaC92H182O5Si
Molecular Weight1396.55 g/mol
Exact Mass1395.38
IUPAC Namemethyl (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
SMILESCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@H](CCCCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CC(CCCCCCCCCCCCCC)C(=O)O[C@H](C)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C92H182O5Si/c1-12-15-18-21-24-27-30-33-35-37-38-39-40-45-49-54-59-64-69-74-79-87(91(94)95-9)89(97-98(10,11)92(6,7)8)80-75-70-65-60-55-50-46-42-41-44-48-53-57-62-67-72-77-85-82-88(85)83(4)81-86(78-73-68-63-58-52-32-29-26-23-20-17-14-3)90(93)96-84(5)76-71-66-61-56-51-47-43-36-34-31-28-25-22-19-16-13-2/h83-89H,12-82H2,1-11H3/t83-,84+,85-,86?,87+,88+,89-/m0/s1
InChIKeyCAXMUBAXEIHCRN-HELBFFKGSA-N
XLogP32.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds79
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001396.55
LogP ≤ 532.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(2S)-2-[(2S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]oxolan-2-yl]propanoic acid
CID 11688270
Ethyl 2-butyl-3-trimethylsilyloxycyclopropane-1-carboxylate
CID 12859639
ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate
CID 134919061
ethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate
CID 134919062
ethyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate
CID 134927880
ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methylheptanoate
CID 134927881
[(3R,4S,5R)-2,4-dimethyl-7-oxo-3-triethylsilyloxynonan-5-yl] acetate
CID 134969676
Ethyl 2-acetyl-9-[tert-butyl(dimethyl)silyl]oxynonanoate
CID 135070686
(1S,4S,7S,9S,12S,15S)-4,12-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,11-dioxatricyclo[13.1.0.07,9]hexadecane-2,10-dione
CID 138976733
Glycerol, 1-(11,12)-cyclopropyl-C17, 2-ai-C15, TMS
CID 91749533
Glycerol, 1-ai-C15, 2-ai-C15, TMS
CID 91749534
Glycerol, 1-C14, 2-(11,12)-cyclopropyl-C17, TMS
CID 91749536

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 153420969) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@H](CCCCCCCCCCCCCCCCCC[C@H]1C[C@@H]1[C@@H](C)CC(CCCCCCCCCCCCCC)C(=O)O[C@H](C)CCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is CAXMUBAXEIHCRN-HELBFFKGSA-N. The full InChI is InChI=1S/C92H182O5Si/c1-12-15-18-21-24-27-30-33-35-37-38-39-40-45-49-54-59-64-69-74-79-87(91(94)95-9)89(97-98(10,11)92(6,7)8)80-75-70-65-60-55-50-46-42-41-44-48-53-57-62-67-72-77-85-82-88(85)83(4)81-86(78-73-68-63-58-52-32-29-26-23-20-17-14-3)90(93)96-84(5)76-71-66-61-56-51-47-43-36-34-31-28-25-22-19-16-13-2/h83-89H,12-82H2,1-11H3/t83-,84+,85-,86?,87+,88+,89-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1396.55 g/mol, XLogP of 32.35, 79 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153420969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).