(1S,2R,4S,7S)-7-[9-[tert-butyl(dimethyl)silyl]oxynonyl-methylamino]bicyclo[2.2.1]heptan-2-ol

C23H47NO2Si — CID 67348477

IUPAC(1S,2R,4S,7S)-7-[9-[tert-butyl(dimethyl)silyl]oxynonyl-methylamino]bicyclo[2.2.1]heptan-2-ol
SMILESCN(CCCCCCCCCO[Si](C)(C)C(C)(C)C)[C@H]1[C@H]2CC[C@@H]1[C@H](O)C2
InChIInChI=1S/C23H47NO2Si/c1-23(2,3)27(5,6)26-17-13-11-9-7-8-10-12-16-24(4)22-19-14-15-20(22)21(25)18-19/h19-22,25H,7-18H2,1-6H3/t19-,20+,21+,22-/m0/s1
InChIKeyPIXDHEMLSCWGKE-CBPXPLCBSA-N
MW397.72 g/mol
LogP5.83
Rot. Bonds12

About (1S,2R,4S,7S)-7-[9-[tert-butyl(dimethyl)silyl]oxynonyl-methylamino]bicyclo[2.2.1]heptan-2-ol

(1S,2R,4S,7S)-7-[9-[tert-butyl(dimethyl)silyl]oxynonyl-methylamino]bicyclo[2.2.1]heptan-2-ol (PubChem CID 67348477) has the molecular formula C23H47NO2Si and a molecular weight of 397.72 g/mol. Its IUPAC name is (1S,2R,4S,7S)-7-[9-[tert-butyl(dimethyl)silyl]oxynonyl-methylamino]bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,4S,7S)-7-[9-[tert-butyl(dimethyl)silyl]oxynonyl-methylamino]bicyclo[2.2.1]heptan-2-ol
PubChem CID67348477
Molecular FormulaC23H47NO2Si
Molecular Weight397.72 g/mol
Exact Mass397.34
IUPAC Name(1S,2R,4S,7S)-7-[9-[tert-butyl(dimethyl)silyl]oxynonyl-methylamino]bicyclo[2.2.1]heptan-2-ol
SMILESCN(CCCCCCCCCO[Si](C)(C)C(C)(C)C)[C@H]1[C@H]2CC[C@@H]1[C@H](O)C2
InChIInChI=1S/C23H47NO2Si/c1-23(2,3)27(5,6)26-17-13-11-9-7-8-10-12-16-24(4)22-19-14-15-20(22)21(25)18-19/h19-22,25H,7-18H2,1-6H3/t19-,20+,21+,22-/m0/s1
InChIKeyPIXDHEMLSCWGKE-CBPXPLCBSA-N
XLogP5.83
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.72
LogP ≤ 55.83
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,7S)-7-[9-[tert-butyl(dimethyl)silyl]oxynonyl-methylamino]bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2R,4S,7S)-7-[9-[tert-butyl(dimethyl)silyl]oxynonyl-methylamino]bicyclo[2.2.1]heptan-2-ol (CID 67348477) is (1S,2R,4S,7S)-7-[9-[tert-butyl(dimethyl)silyl]oxynonyl-methylamino]bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2R,4S,7S)-7-[9-[tert-butyl(dimethyl)silyl]oxynonyl-methylamino]bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2R,4S,7S)-7-[9-[tert-butyl(dimethyl)silyl]oxynonyl-methylamino]bicyclo[2.2.1]heptan-2-ol is CN(CCCCCCCCCO[Si](C)(C)C(C)(C)C)[C@H]1[C@H]2CC[C@@H]1[C@H](O)C2.
What is the InChIKey of (1S,2R,4S,7S)-7-[9-[tert-butyl(dimethyl)silyl]oxynonyl-methylamino]bicyclo[2.2.1]heptan-2-ol?
The InChIKey is PIXDHEMLSCWGKE-CBPXPLCBSA-N. The full InChI is InChI=1S/C23H47NO2Si/c1-23(2,3)27(5,6)26-17-13-11-9-7-8-10-12-16-24(4)22-19-14-15-20(22)21(25)18-19/h19-22,25H,7-18H2,1-6H3/t19-,20+,21+,22-/m0/s1.
What are the key properties of (1S,2R,4S,7S)-7-[9-[tert-butyl(dimethyl)silyl]oxynonyl-methylamino]bicyclo[2.2.1]heptan-2-ol?
(1S,2R,4S,7S)-7-[9-[tert-butyl(dimethyl)silyl]oxynonyl-methylamino]bicyclo[2.2.1]heptan-2-ol has a molecular weight of 397.72 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,7S)-7-[9-[tert-butyl(dimethyl)silyl]oxynonyl-methylamino]bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 67348477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).