N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide

C36H59NO4Si — CID 51032269

IUPACN-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(C)=O
InChIInChI=1S/C36H59NO4Si/c1-6-7-8-9-10-11-12-13-14-15-16-23-28-34(39)35(40)33(37-30(2)38)29-41-42(36(3,4)5,31-24-19-17-20-25-31)32-26-21-18-22-27-32/h17-22,24-27,33-35,39-40H,6-16,23,28-29H2,1-5H3,(H,37,38)/t33-,34+,35-/m0/s1
InChIKeySJSXYIHBKKUUNS-XFQWPLCWSA-N
MW597.96 g/mol
LogP6.88
Rot. Bonds21

About N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide

N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide (PubChem CID 51032269) has the molecular formula C36H59NO4Si and a molecular weight of 597.96 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide
PubChem CID51032269
Molecular FormulaC36H59NO4Si
Molecular Weight597.96 g/mol
Exact Mass597.42
IUPAC NameN-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(C)=O
InChIInChI=1S/C36H59NO4Si/c1-6-7-8-9-10-11-12-13-14-15-16-23-28-34(39)35(40)33(37-30(2)38)29-41-42(36(3,4)5,31-24-19-17-20-25-31)32-26-21-18-22-27-32/h17-22,24-27,33-35,39-40H,6-16,23,28-29H2,1-5H3,(H,37,38)/t33-,34+,35-/m0/s1
InChIKeySJSXYIHBKKUUNS-XFQWPLCWSA-N
XLogP6.88
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.96
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide?
The IUPAC name of N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide (CID 51032269) is N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(C)=O.
What is the InChIKey of N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide?
The InChIKey is SJSXYIHBKKUUNS-XFQWPLCWSA-N. The full InChI is InChI=1S/C36H59NO4Si/c1-6-7-8-9-10-11-12-13-14-15-16-23-28-34(39)35(40)33(37-30(2)38)29-41-42(36(3,4)5,31-24-19-17-20-25-31)32-26-21-18-22-27-32/h17-22,24-27,33-35,39-40H,6-16,23,28-29H2,1-5H3,(H,37,38)/t33-,34+,35-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide?
N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide has a molecular weight of 597.96 g/mol, XLogP of 6.88, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]acetamide is sourced from PubChem (CID 51032269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).