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

C168H330O5Si2 — CID 123404620

IUPAC[(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoyl] (2R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-12-[2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl]dodecyl]hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC(=O)[C@H](CCCCCCCCCCCCCCCCCCCCCCCC)[C@@H](CCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)C(CCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C168H330O5Si2/c1-15-19-23-27-31-35-39-43-47-51-55-57-59-61-65-69-73-85-97-109-121-133-145-161(163(172-174(11,12)167(5,6)7)147-135-123-111-99-87-95-107-119-131-143-159-151-157(159)141-129-117-105-93-83-77-75-81-91-103-115-127-139-155-149-153(155)137-125-113-101-89-79-71-67-63-53-49-45-41-37-33-29-25-21-17-3)165(169)171-166(170)162(146-134-122-110-98-86-74-70-66-62-60-58-56-52-48-44-40-36-32-28-24-20-16-2)164(173-175(13,14)168(8,9)10)148-136-124-112-100-88-96-108-120-132-144-160-152-158(160)142-130-118-106-94-84-78-76-82-92-104-116-128-140-156-150-154(156)138-126-114-102-90-80-72-68-64-54-50-46-42-38-34-30-26-22-18-4/h153-164H,15-152H2,1-14H3/t153-,154?,155+,156?,157-,158?,159+,160?,161+,162+,163+,164?/m0/s1
InChIKeyWXXNCLOKQZQYIS-BUXXASFTSA-N
MW2486.65 g/mol
LogP60.97
Rot. Bonds146

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

[(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoyl] (2R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-12-[2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl]dodecyl]hexacosanoate (PubChem CID 123404620) has the molecular formula C168H330O5Si2 and a molecular weight of 2486.65 g/mol. Its IUPAC name is [(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoyl] (2R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-12-[2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl]dodecyl]hexacosanoate.

Molecular Properties

Compound Name[(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoyl] (2R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-12-[2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl]dodecyl]hexacosanoate
PubChem CID123404620
Molecular FormulaC168H330O5Si2
Molecular Weight2486.65 g/mol
Exact Mass2484.51
IUPAC Name[(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoyl] (2R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-12-[2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl]dodecyl]hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC(=O)[C@H](CCCCCCCCCCCCCCCCCCCCCCCC)[C@@H](CCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)C(CCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C168H330O5Si2/c1-15-19-23-27-31-35-39-43-47-51-55-57-59-61-65-69-73-85-97-109-121-133-145-161(163(172-174(11,12)167(5,6)7)147-135-123-111-99-87-95-107-119-131-143-159-151-157(159)141-129-117-105-93-83-77-75-81-91-103-115-127-139-155-149-153(155)137-125-113-101-89-79-71-67-63-53-49-45-41-37-33-29-25-21-17-3)165(169)171-166(170)162(146-134-122-110-98-86-74-70-66-62-60-58-56-52-48-44-40-36-32-28-24-20-16-2)164(173-175(13,14)168(8,9)10)148-136-124-112-100-88-96-108-120-132-144-160-152-158(160)142-130-118-106-94-84-78-76-82-92-104-116-128-140-156-150-154(156)138-126-114-102-90-80-72-68-64-54-50-46-42-38-34-30-26-22-18-4/h153-164H,15-152H2,1-14H3/t153-,154?,155+,156?,157-,158?,159+,160?,161+,162+,163+,164?/m0/s1
InChIKeyWXXNCLOKQZQYIS-BUXXASFTSA-N
XLogP60.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds146
Heavy Atoms175
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002486.65
LogP ≤ 560.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
(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-C14, 2-(11,12)-cyclopropyl-C17, TMS
CID 91749536
Glycerol, 1-C15, 2-(11,12)-cyclopropyl-C17, TMS
CID 91749540
Decanoic acid, 3-hydroxy-4-methyl, TBDMS, #1
CID 91753824
(1S,5S,7R,9S,10S,11S,15S,17R,19S,20S)-10,20-dimethyl-5,15-bis[(1R,2R)-2-methylcyclopropyl]-9,19-bis[tri(propan-2-yl)silyloxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docosane-3,13-dione
CID 11847237
Trimethylsilyl 10-methyl-3-(trimethylsilyloxy)dodecanoate
CID 91719422

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoyl] (2R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-12-[2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl]dodecyl]hexacosanoate?
The IUPAC name of [(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoyl] (2R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-12-[2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl]dodecyl]hexacosanoate (CID 123404620) is [(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoyl] (2R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-12-[2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl]dodecyl]hexacosanoate.
What is the SMILES notation for [(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoyl] (2R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-12-[2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl]dodecyl]hexacosanoate?
The canonical SMILES for [(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoyl] (2R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-12-[2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl]dodecyl]hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC(=O)[C@H](CCCCCCCCCCCCCCCCCCCCCCCC)[C@@H](CCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)C(CCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoyl] (2R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-12-[2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl]dodecyl]hexacosanoate?
The InChIKey is WXXNCLOKQZQYIS-BUXXASFTSA-N. The full InChI is InChI=1S/C168H330O5Si2/c1-15-19-23-27-31-35-39-43-47-51-55-57-59-61-65-69-73-85-97-109-121-133-145-161(163(172-174(11,12)167(5,6)7)147-135-123-111-99-87-95-107-119-131-143-159-151-157(159)141-129-117-105-93-83-77-75-81-91-103-115-127-139-155-149-153(155)137-125-113-101-89-79-71-67-63-53-49-45-41-37-33-29-25-21-17-3)165(169)171-166(170)162(146-134-122-110-98-86-74-70-66-62-60-58-56-52-48-44-40-36-32-28-24-20-16-2)164(173-175(13,14)168(8,9)10)148-136-124-112-100-88-96-108-120-132-144-160-152-158(160)142-130-118-106-94-84-78-76-82-92-104-116-128-140-156-150-154(156)138-126-114-102-90-80-72-68-64-54-50-46-42-38-34-30-26-22-18-4/h153-164H,15-152H2,1-14H3/t153-,154?,155+,156?,157-,158?,159+,160?,161+,162+,163+,164?/m0/s1.
What are the key properties of [(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoyl] (2R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-12-[2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl]dodecyl]hexacosanoate?
[(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoyl] (2R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-12-[2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl]dodecyl]hexacosanoate has a molecular weight of 2486.65 g/mol, XLogP of 60.97, 146 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-12-[(1R,2S)-2-[14-[(1R,2S)-2-icosylcyclopropyl]tetradecyl]cyclopropyl]dodecyl]hexacosanoyl] (2R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-12-[2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl]dodecyl]hexacosanoate is sourced from PubChem (CID 123404620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).