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

C39H65NO5Si — CID 51031741

IUPACtert-butyl N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C39H65NO5Si/c1-8-9-10-11-12-13-14-15-16-17-18-25-30-35(41)36(42)34(40-37(43)45-38(2,3)4)31-44-46(39(5,6)7,32-26-21-19-22-27-32)33-28-23-20-24-29-33/h19-24,26-29,34-36,41-42H,8-18,25,30-31H2,1-7H3,(H,40,43)/t34-,35+,36-/m0/s1
InChIKeyZRAMPXVKEFYUCM-PDHQKIGBSA-N
MW656.04 g/mol
LogP8.27
Rot. Bonds21

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

tert-butyl N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]carbamate (PubChem CID 51031741) has the molecular formula C39H65NO5Si and a molecular weight of 656.04 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]carbamate
PubChem CID51031741
Molecular FormulaC39H65NO5Si
Molecular Weight656.04 g/mol
Exact Mass655.46
IUPAC Nametert-butyl N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C39H65NO5Si/c1-8-9-10-11-12-13-14-15-16-17-18-25-30-35(41)36(42)34(40-37(43)45-38(2,3)4)31-44-46(39(5,6)7,32-26-21-19-22-27-32)33-28-23-20-24-29-33/h19-24,26-29,34-36,41-42H,8-18,25,30-31H2,1-7H3,(H,40,43)/t34-,35+,36-/m0/s1
InChIKeyZRAMPXVKEFYUCM-PDHQKIGBSA-N
XLogP8.27
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.04
LogP ≤ 58.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 tert-butyl N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]carbamate (CID 51031741) is tert-butyl N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]carbamate is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]carbamate?
The InChIKey is ZRAMPXVKEFYUCM-PDHQKIGBSA-N. The full InChI is InChI=1S/C39H65NO5Si/c1-8-9-10-11-12-13-14-15-16-17-18-25-30-35(41)36(42)34(40-37(43)45-38(2,3)4)31-44-46(39(5,6)7,32-26-21-19-22-27-32)33-28-23-20-24-29-33/h19-24,26-29,34-36,41-42H,8-18,25,30-31H2,1-7H3,(H,40,43)/t34-,35+,36-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]carbamate?
tert-butyl N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]carbamate has a molecular weight of 656.04 g/mol, XLogP of 8.27, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]carbamate is sourced from PubChem (CID 51031741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).