(1R,5Z,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-hydroxyethyl)-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one

C19H27NO3Si — CID 11024423

IUPAC(1R,5Z,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-hydroxyethyl)-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C#C/C=C\C#CC[C@H]2C(=O)N(CCO)[C@H]12
InChIInChI=1S/C19H27NO3Si/c1-19(2,3)24(4,5)23-16-12-10-8-6-7-9-11-15-17(16)20(13-14-21)18(15)22/h6,8,15-17,21H,11,13-14H2,1-5H3/b8-6-/t15-,16-,17+/m1/s1
InChIKeyYGKBTVADUZLBLG-INDDXITRSA-N
MW345.52 g/mol
LogP2.16
Rot. Bonds4

About (1R,5Z,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-hydroxyethyl)-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one

(1R,5Z,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-hydroxyethyl)-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one (PubChem CID 11024423) has the molecular formula C19H27NO3Si and a molecular weight of 345.52 g/mol. Its IUPAC name is (1R,5Z,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-hydroxyethyl)-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one.

Molecular Properties

Compound Name(1R,5Z,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-hydroxyethyl)-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one
PubChem CID11024423
Molecular FormulaC19H27NO3Si
Molecular Weight345.52 g/mol
Exact Mass345.18
IUPAC Name(1R,5Z,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-hydroxyethyl)-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C#C/C=C\C#CC[C@H]2C(=O)N(CCO)[C@H]12
InChIInChI=1S/C19H27NO3Si/c1-19(2,3)24(4,5)23-16-12-10-8-6-7-9-11-15-17(16)20(13-14-21)18(15)22/h6,8,15-17,21H,11,13-14H2,1-5H3/b8-6-/t15-,16-,17+/m1/s1
InChIKeyYGKBTVADUZLBLG-INDDXITRSA-N
XLogP2.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.52
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5Z,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-hydroxyethyl)-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5Z,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-hydroxyethyl)-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one?
The IUPAC name of (1R,5Z,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-hydroxyethyl)-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one (CID 11024423) is (1R,5Z,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-hydroxyethyl)-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one.
What is the SMILES notation for (1R,5Z,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-hydroxyethyl)-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one?
The canonical SMILES for (1R,5Z,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-hydroxyethyl)-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one is CC(C)(C)[Si](C)(C)O[C@@H]1C#C/C=C\C#CC[C@H]2C(=O)N(CCO)[C@H]12.
What is the InChIKey of (1R,5Z,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-hydroxyethyl)-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one?
The InChIKey is YGKBTVADUZLBLG-INDDXITRSA-N. The full InChI is InChI=1S/C19H27NO3Si/c1-19(2,3)24(4,5)23-16-12-10-8-6-7-9-11-15-17(16)20(13-14-21)18(15)22/h6,8,15-17,21H,11,13-14H2,1-5H3/b8-6-/t15-,16-,17+/m1/s1.
What are the key properties of (1R,5Z,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-hydroxyethyl)-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one?
(1R,5Z,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-hydroxyethyl)-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one has a molecular weight of 345.52 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5Z,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-11-(2-hydroxyethyl)-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one is sourced from PubChem (CID 11024423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).