(1R,5Z,9S,10S)-9-hydroxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one

C12H11NO2 — CID 102069426

IUPAC(1R,5Z,9S,10S)-9-hydroxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one
SMILESCN1C(=O)[C@@H]2CC#C/C=C\C#C[C@H](O)[C@H]21
InChIInChI=1S/C12H11NO2/c1-13-11-9(12(13)15)7-5-3-2-4-6-8-10(11)14/h2,4,9-11,14H,7H2,1H3/b4-2-/t9-,10+,11+/m1/s1
InChIKeyICAPKVQMTCPAJJ-SLTYSDCVSA-N
MW201.22 g/mol
LogP-0.23
Rot. Bonds

About (1R,5Z,9S,10S)-9-hydroxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one

(1R,5Z,9S,10S)-9-hydroxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one (PubChem CID 102069426) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is (1R,5Z,9S,10S)-9-hydroxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one.

Molecular Properties

Compound Name(1R,5Z,9S,10S)-9-hydroxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one
PubChem CID102069426
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name(1R,5Z,9S,10S)-9-hydroxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one
SMILESCN1C(=O)[C@@H]2CC#C/C=C\C#C[C@H](O)[C@H]21
InChIInChI=1S/C12H11NO2/c1-13-11-9(12(13)15)7-5-3-2-4-6-8-10(11)14/h2,4,9-11,14H,7H2,1H3/b4-2-/t9-,10+,11+/m1/s1
InChIKeyICAPKVQMTCPAJJ-SLTYSDCVSA-N
XLogP-0.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,5Z,10R)-9-hydroxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one
CID 134994941
(1S,5Z,9S,10R)-9-hydroxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one
CID 10512277
(1S,5Z,9R,10R)-9-hydroxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one
CID 10798126
(5Z,9S,10R)-9-hydroxy-1-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one
CID 10845266
(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
(1R,5Z,9R,10S)-9-hydroxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one
CID 102069427
(5Z,9R,10R)-9-hydroxy-1-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one
CID 102122671
(5Z)-9-hydroxy-1-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one
CID 133679337
[(1R,5Z,10S)-11-methyl-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate
CID 177384180
(1R,5Z,10S)-9-methoxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one
CID 177469679
(1S,5Z,10R)-9-methoxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one
CID 177542030
[(1S,5Z,10R)-11-methyl-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate
CID 177580315

Frequently Asked Questions

What is the IUPAC name of (1R,5Z,9S,10S)-9-hydroxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one?
The IUPAC name of (1R,5Z,9S,10S)-9-hydroxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one (CID 102069426) is (1R,5Z,9S,10S)-9-hydroxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one.
What is the SMILES notation for (1R,5Z,9S,10S)-9-hydroxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one?
The canonical SMILES for (1R,5Z,9S,10S)-9-hydroxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one is CN1C(=O)[C@@H]2CC#C/C=C\C#C[C@H](O)[C@H]21.
What is the InChIKey of (1R,5Z,9S,10S)-9-hydroxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one?
The InChIKey is ICAPKVQMTCPAJJ-SLTYSDCVSA-N. The full InChI is InChI=1S/C12H11NO2/c1-13-11-9(12(13)15)7-5-3-2-4-6-8-10(11)14/h2,4,9-11,14H,7H2,1H3/b4-2-/t9-,10+,11+/m1/s1.
What are the key properties of (1R,5Z,9S,10S)-9-hydroxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one?
(1R,5Z,9S,10S)-9-hydroxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one has a molecular weight of 201.22 g/mol, XLogP of -0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5Z,9S,10S)-9-hydroxy-11-methyl-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one is sourced from PubChem (CID 102069426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).