1-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-3-hexadecylurea

C51H88N2O3Si — CID 59866706

IUPAC1-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-3-hexadecylurea
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CO)NC(=O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C51H88N2O3Si/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-38-44-52-50(55)53-48(45-54)49(43-37-29-27-25-23-21-19-17-15-13-11-9-7-2)56-57(51(3,4)5,46-39-33-31-34-40-46)47-41-35-32-36-42-47/h31-37,39-43,48-49,54H,6-30,38,44-45H2,1-5H3,(H2,52,53,55)/b43-37+/t48-,49+/m0/s1
InChIKeyBWDPFFBQABKFRF-HBEFOFRYSA-N
MW805.36 g/mol
LogP13.33
Rot. Bonds35

About 1-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-3-hexadecylurea

1-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-3-hexadecylurea (PubChem CID 59866706) has the molecular formula C51H88N2O3Si and a molecular weight of 805.36 g/mol. Its IUPAC name is 1-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-3-hexadecylurea.

Molecular Properties

Compound Name1-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-3-hexadecylurea
PubChem CID59866706
Molecular FormulaC51H88N2O3Si
Molecular Weight805.36 g/mol
Exact Mass804.66
IUPAC Name1-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-3-hexadecylurea
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CO)NC(=O)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C51H88N2O3Si/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-38-44-52-50(55)53-48(45-54)49(43-37-29-27-25-23-21-19-17-15-13-11-9-7-2)56-57(51(3,4)5,46-39-33-31-34-40-46)47-41-35-32-36-42-47/h31-37,39-43,48-49,54H,6-30,38,44-45H2,1-5H3,(H2,52,53,55)/b43-37+/t48-,49+/m0/s1
InChIKeyBWDPFFBQABKFRF-HBEFOFRYSA-N
XLogP13.33
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.36
LogP ≤ 513.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-3-hexadecylurea?
The IUPAC name of 1-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-3-hexadecylurea (CID 59866706) is 1-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-3-hexadecylurea.
What is the SMILES notation for 1-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-3-hexadecylurea?
The canonical SMILES for 1-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-3-hexadecylurea is CCCCCCCCCCCCC/C=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CO)NC(=O)NCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-3-hexadecylurea?
The InChIKey is BWDPFFBQABKFRF-HBEFOFRYSA-N. The full InChI is InChI=1S/C51H88N2O3Si/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-38-44-52-50(55)53-48(45-54)49(43-37-29-27-25-23-21-19-17-15-13-11-9-7-2)56-57(51(3,4)5,46-39-33-31-34-40-46)47-41-35-32-36-42-47/h31-37,39-43,48-49,54H,6-30,38,44-45H2,1-5H3,(H2,52,53,55)/b43-37+/t48-,49+/m0/s1.
What are the key properties of 1-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-3-hexadecylurea?
1-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-3-hexadecylurea has a molecular weight of 805.36 g/mol, XLogP of 13.33, 35 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E,2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]-3-hexadecylurea is sourced from PubChem (CID 59866706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).