hexacosanoyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoate

C110H216O4Si — CID 87138405

IUPAChexacosanoyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)[C@@H](CCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C110H216O4Si/c1-9-12-15-18-21-24-27-30-33-36-39-41-43-45-47-50-53-56-63-71-78-85-92-99-108(111)113-109(112)106(97-90-83-76-69-62-55-52-49-46-44-42-40-37-34-31-28-25-22-19-16-13-10-2)107(114-115(7,8)110(4,5)6)98-91-84-77-70-64-68-75-82-89-96-105-101-104(105)95-88-81-74-67-61-58-57-60-66-73-80-87-94-103-100-102(103)93-86-79-72-65-59-54-51-48-38-35-32-29-26-23-20-17-14-11-3/h102-107H,9-101H2,1-8H3/t102-,103+,104-,105+,106?,107+/m0/s1
InChIKeyXPSVTUUIRWPOIB-QTZBVGJVSA-N
MW1631.02 g/mol
LogP39.89
Rot. Bonds97

About hexacosanoyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoate

hexacosanoyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoate (PubChem CID 87138405) has the molecular formula C110H216O4Si and a molecular weight of 1631.02 g/mol. Its IUPAC name is hexacosanoyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoate.

Molecular Properties

Compound Namehexacosanoyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoate
PubChem CID87138405
Molecular FormulaC110H216O4Si
Molecular Weight1631.02 g/mol
Exact Mass1629.65
IUPAC Namehexacosanoyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)[C@@H](CCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C110H216O4Si/c1-9-12-15-18-21-24-27-30-33-36-39-41-43-45-47-50-53-56-63-71-78-85-92-99-108(111)113-109(112)106(97-90-83-76-69-62-55-52-49-46-44-42-40-37-34-31-28-25-22-19-16-13-10-2)107(114-115(7,8)110(4,5)6)98-91-84-77-70-64-68-75-82-89-96-105-101-104(105)95-88-81-74-67-61-58-57-60-66-73-80-87-94-103-100-102(103)93-86-79-72-65-59-54-51-48-38-35-32-29-26-23-20-17-14-11-3/h102-107H,9-101H2,1-8H3/t102-,103+,104-,105+,106?,107+/m0/s1
InChIKeyXPSVTUUIRWPOIB-QTZBVGJVSA-N
XLogP39.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds97
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001631.02
LogP ≤ 539.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze hexacosanoyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoate with MolForge

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Related Compounds

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
Glycerol, 1-C14, 2-ai-C15, TMS
CID 91749537

Frequently Asked Questions

What is the IUPAC name of hexacosanoyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoate?
The IUPAC name of hexacosanoyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoate (CID 87138405) is hexacosanoyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoate.
What is the SMILES notation for hexacosanoyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoate?
The canonical SMILES for hexacosanoyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)[C@@H](CCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of hexacosanoyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoate?
The InChIKey is XPSVTUUIRWPOIB-QTZBVGJVSA-N. The full InChI is InChI=1S/C110H216O4Si/c1-9-12-15-18-21-24-27-30-33-36-39-41-43-45-47-50-53-56-63-71-78-85-92-99-108(111)113-109(112)106(97-90-83-76-69-62-55-52-49-46-44-42-40-37-34-31-28-25-22-19-16-13-10-2)107(114-115(7,8)110(4,5)6)98-91-84-77-70-64-68-75-82-89-96-105-101-104(105)95-88-81-74-67-61-58-57-60-66-73-80-87-94-103-100-102(103)93-86-79-72-65-59-54-51-48-38-35-32-29-26-23-20-17-14-11-3/h102-107H,9-101H2,1-8H3/t102-,103+,104-,105+,106?,107+/m0/s1.
What are the key properties of hexacosanoyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoate?
hexacosanoyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoate has a molecular weight of 1631.02 g/mol, XLogP of 39.89, 97 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexacosanoyl 2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoate is sourced from PubChem (CID 87138405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).