5-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(octadecanoylamino)octadec-4-en-3-yl]oxy-5-oxopentanoic acid

C47H91NO6Si — CID 102334455

IUPAC5-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(octadecanoylamino)octadec-4-en-3-yl]oxy-5-oxopentanoic acid
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OC(=O)CCCC(=O)O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H91NO6Si/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-44(49)48-42(41-53-55(6,7)47(3,4)5)43(54-46(52)40-36-39-45(50)51)37-34-32-30-28-26-24-21-19-17-15-13-11-9-2/h34,37,42-43H,8-33,35-36,38-41H2,1-7H3,(H,48,49)(H,50,51)/b37-34+/t42-,43+/m0/s1
InChIKeyNWMYXEQHFLFHES-BNNBVZECSA-N
MW794.33 g/mol
LogP14.18
Rot. Bonds39

About 5-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(octadecanoylamino)octadec-4-en-3-yl]oxy-5-oxopentanoic acid

5-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(octadecanoylamino)octadec-4-en-3-yl]oxy-5-oxopentanoic acid (PubChem CID 102334455) has the molecular formula C47H91NO6Si and a molecular weight of 794.33 g/mol. Its IUPAC name is 5-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(octadecanoylamino)octadec-4-en-3-yl]oxy-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(octadecanoylamino)octadec-4-en-3-yl]oxy-5-oxopentanoic acid
PubChem CID102334455
Molecular FormulaC47H91NO6Si
Molecular Weight794.33 g/mol
Exact Mass793.66
IUPAC Name5-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(octadecanoylamino)octadec-4-en-3-yl]oxy-5-oxopentanoic acid
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OC(=O)CCCC(=O)O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H91NO6Si/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-44(49)48-42(41-53-55(6,7)47(3,4)5)43(54-46(52)40-36-39-45(50)51)37-34-32-30-28-26-24-21-19-17-15-13-11-9-2/h34,37,42-43H,8-33,35-36,38-41H2,1-7H3,(H,48,49)(H,50,51)/b37-34+/t42-,43+/m0/s1
InChIKeyNWMYXEQHFLFHES-BNNBVZECSA-N
XLogP14.18
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.33
LogP ≤ 514.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E,2R,3S)-1-hydroxy-2-(octadecanoylamino)octadec-4-en-3-yl] acetate
CID 10579584
CID 91562205
CID 91562205
(Z)-8-dodecanoyloxyheptadec-9-enoic acid
CID 138124028
(Z)-8-octanoyloxyhexadec-9-enoic acid
CID 138206597
(Z)-8-decanoyloxyoctadec-9-enoic acid
CID 138303671
(Z)-8-dodecanoyloxyoctadec-9-enoic acid
CID 138218220
(Z)-8-heptanoyloxynonadec-9-enoic acid
CID 138314262
(Z)-8-octadecanoyloxyhexadec-9-enoic acid
CID 138144670
(Z)-8-pentacosanoyloxynonadec-9-enoic acid
CID 138269638
[tert-butyl(dimethyl)silyl] (E)-octadec-11-enoate
CID 91743170
[(2R,3R,4S,5S,6S)-4-benzoyloxy-6-[(E,2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadec-4-enoxy]-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-3-yl] benzoate
CID 22876206
(Z)-10-[(Z)-heptadec-9-enoyl]oxyhenicos-11-enoic acid
CID 138195146

Frequently Asked Questions

What is the IUPAC name of 5-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(octadecanoylamino)octadec-4-en-3-yl]oxy-5-oxopentanoic acid?
The IUPAC name of 5-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(octadecanoylamino)octadec-4-en-3-yl]oxy-5-oxopentanoic acid (CID 102334455) is 5-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(octadecanoylamino)octadec-4-en-3-yl]oxy-5-oxopentanoic acid.
What is the SMILES notation for 5-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(octadecanoylamino)octadec-4-en-3-yl]oxy-5-oxopentanoic acid?
The canonical SMILES for 5-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(octadecanoylamino)octadec-4-en-3-yl]oxy-5-oxopentanoic acid is CCCCCCCCCCCCC/C=C/[C@@H](OC(=O)CCCC(=O)O)[C@H](CO[Si](C)(C)C(C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 5-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(octadecanoylamino)octadec-4-en-3-yl]oxy-5-oxopentanoic acid?
The InChIKey is NWMYXEQHFLFHES-BNNBVZECSA-N. The full InChI is InChI=1S/C47H91NO6Si/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-44(49)48-42(41-53-55(6,7)47(3,4)5)43(54-46(52)40-36-39-45(50)51)37-34-32-30-28-26-24-21-19-17-15-13-11-9-2/h34,37,42-43H,8-33,35-36,38-41H2,1-7H3,(H,48,49)(H,50,51)/b37-34+/t42-,43+/m0/s1.
What are the key properties of 5-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(octadecanoylamino)octadec-4-en-3-yl]oxy-5-oxopentanoic acid?
5-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(octadecanoylamino)octadec-4-en-3-yl]oxy-5-oxopentanoic acid has a molecular weight of 794.33 g/mol, XLogP of 14.18, 39 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E,2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(octadecanoylamino)octadec-4-en-3-yl]oxy-5-oxopentanoic acid is sourced from PubChem (CID 102334455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).