(2S,3R)-2-amino-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol

C34H55NO2Si — CID 69383080

IUPAC(2S,3R)-2-amino-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol
SMILESCCCCCCCCCCCCCC=C[C@@H](O)[C@@H](N)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H55NO2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-33(36)32(35)29-37-38(34(2,3)4,30-24-19-17-20-25-30)31-26-21-18-22-27-31/h17-28,32-33,36H,5-16,29,35H2,1-4H3/t32-,33+/m0/s1
InChIKeyQZXQYPRJHXBKEW-JHOUSYSJSA-N
MW537.91 g/mol
LogP7.51
Rot. Bonds19

About (2S,3R)-2-amino-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol

(2S,3R)-2-amino-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol (PubChem CID 69383080) has the molecular formula C34H55NO2Si and a molecular weight of 537.91 g/mol. Its IUPAC name is (2S,3R)-2-amino-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-amino-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol
PubChem CID69383080
Molecular FormulaC34H55NO2Si
Molecular Weight537.91 g/mol
Exact Mass537.40
IUPAC Name(2S,3R)-2-amino-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol
SMILESCCCCCCCCCCCCCC=C[C@@H](O)[C@@H](N)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H55NO2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-33(36)32(35)29-37-38(34(2,3)4,30-24-19-17-20-25-30)31-26-21-18-22-27-31/h17-28,32-33,36H,5-16,29,35H2,1-4H3/t32-,33+/m0/s1
InChIKeyQZXQYPRJHXBKEW-JHOUSYSJSA-N
XLogP7.51
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.91
LogP ≤ 57.51
H-Bond Donors ≤ 52
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 (2S,3R)-2-amino-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol?
The IUPAC name of (2S,3R)-2-amino-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol (CID 69383080) is (2S,3R)-2-amino-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol.
What is the SMILES notation for (2S,3R)-2-amino-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol?
The canonical SMILES for (2S,3R)-2-amino-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol is CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](N)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2S,3R)-2-amino-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol?
The InChIKey is QZXQYPRJHXBKEW-JHOUSYSJSA-N. The full InChI is InChI=1S/C34H55NO2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-33(36)32(35)29-37-38(34(2,3)4,30-24-19-17-20-25-30)31-26-21-18-22-27-31/h17-28,32-33,36H,5-16,29,35H2,1-4H3/t32-,33+/m0/s1.
What are the key properties of (2S,3R)-2-amino-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol?
(2S,3R)-2-amino-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol has a molecular weight of 537.91 g/mol, XLogP of 7.51, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-1-[tert-butyl(diphenyl)silyl]oxyoctadec-4-en-3-ol is sourced from PubChem (CID 69383080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).