(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-amine

C40H69NO2Si2 — CID 71619847

IUPAC(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-amine
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C40H69NO2Si2/c1-10-11-12-13-14-15-16-17-18-19-20-21-28-33-38(43-44(8,9)39(2,3)4)37(41)34-42-45(40(5,6)7,35-29-24-22-25-30-35)36-31-26-23-27-32-36/h22-33,37-38H,10-21,34,41H2,1-9H3/b33-28+/t37-,38+/m0/s1
InChIKeyHDWIIOQKXIICOV-GLJUXUTNSA-N
MW652.17 g/mol
LogP10.54
Rot. Bonds21

About (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-amine

(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-amine (PubChem CID 71619847) has the molecular formula C40H69NO2Si2 and a molecular weight of 652.17 g/mol. Its IUPAC name is (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-amine.

Molecular Properties

Compound Name(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-amine
PubChem CID71619847
Molecular FormulaC40H69NO2Si2
Molecular Weight652.17 g/mol
Exact Mass651.49
IUPAC Name(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-amine
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C40H69NO2Si2/c1-10-11-12-13-14-15-16-17-18-19-20-21-28-33-38(43-44(8,9)39(2,3)4)37(41)34-42-45(40(5,6)7,35-29-24-22-25-30-35)36-31-26-23-27-32-36/h22-33,37-38H,10-21,34,41H2,1-9H3/b33-28+/t37-,38+/m0/s1
InChIKeyHDWIIOQKXIICOV-GLJUXUTNSA-N
XLogP10.54
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.17
LogP ≤ 510.54
H-Bond Donors ≤ 51
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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Related Compounds

(E,2S,3R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine
CID 12989721
tert-butyl-[(E)-heptadec-4-enoxy]-diphenylsilane
CID 11123858
tert-butyl-heptatriaconta-23,26-dienoxy-diphenylsilane
CID 69009078
3-[tert-butyl(diphenyl)silyl]oxy-2-[(Z)-hexadec-1-enoxy]propan-1-ol
CID 11028057
(E,2S,3R)-1,3-bis(trimethylsilyloxy)heptadec-4-en-2-amine
CID 10950043
tert-butyl-[(Z)-heptacos-19-en-10-yl]oxy-diphenylsilane
CID 140673619
tert-butyl-[(E)-dec-5-enoxy]-diphenylsilane
CID 11188599
tert-butyl-[(6S,7E,9E,12E)-17-[tert-butyl(dimethyl)silyl]oxyheptadeca-7,9,12-trien-6-yl]oxy-diphenylsilane
CID 102494449
[(Z,2S,3S,4R,5R)-2-azido-3,4,5-tris(phenylmethoxy)octadec-6-enoxy]-tert-butyl-diphenylsilane
CID 72736803
tert-butyl-[(2S,6S)-2,6-dimethyltridecoxy]-diphenylsilane
CID 11634122
(E,2S,3R,6R)-1,3,6-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-4-en-2-amine
CID 11365820
N-[(E,2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyoctadec-4-en-2-yl]hexadecanamide
CID 140525745

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-amine?
The IUPAC name of (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-amine (CID 71619847) is (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-amine.
What is the SMILES notation for (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-amine?
The canonical SMILES for (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-amine is CCCCCCCCCCCCC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](N)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-amine?
The InChIKey is HDWIIOQKXIICOV-GLJUXUTNSA-N. The full InChI is InChI=1S/C40H69NO2Si2/c1-10-11-12-13-14-15-16-17-18-19-20-21-28-33-38(43-44(8,9)39(2,3)4)37(41)34-42-45(40(5,6)7,35-29-24-22-25-30-35)36-31-26-23-27-32-36/h22-33,37-38H,10-21,34,41H2,1-9H3/b33-28+/t37-,38+/m0/s1.
What are the key properties of (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-amine?
(E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-amine has a molecular weight of 652.17 g/mol, XLogP of 10.54, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-2-amine is sourced from PubChem (CID 71619847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).