1-[(1R,2R,7R,9R,10R)-10-hydroxy-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl]ethanone

C13H19NO3 — CID 102246929

IUPAC1-[(1R,2R,7R,9R,10R)-10-hydroxy-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl]ethanone
SMILESCC(=O)C1=COC[C@H]2[C@H]3C[C@@H](O)[C@@H](C[C@@H]12)N3C
InChIInChI=1S/C13H19NO3/c1-7(15)9-5-17-6-10-8(9)3-12-13(16)4-11(10)14(12)2/h5,8,10-13,16H,3-4,6H2,1-2H3/t8-,10+,11+,12+,13+/m0/s1
InChIKeyNIEQPQSSTARGLM-VECUTGAWSA-N
MW237.30 g/mol
LogP0.56
Rot. Bonds1

About 1-[(1R,2R,7R,9R,10R)-10-hydroxy-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl]ethanone

1-[(1R,2R,7R,9R,10R)-10-hydroxy-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl]ethanone (PubChem CID 102246929) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-[(1R,2R,7R,9R,10R)-10-hydroxy-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R,7R,9R,10R)-10-hydroxy-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl]ethanone
PubChem CID102246929
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name1-[(1R,2R,7R,9R,10R)-10-hydroxy-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl]ethanone
SMILESCC(=O)C1=COC[C@H]2[C@H]3C[C@@H](O)[C@@H](C[C@@H]12)N3C
InChIInChI=1S/C13H19NO3/c1-7(15)9-5-17-6-10-8(9)3-12-13(16)4-11(10)14(12)2/h5,8,10-13,16H,3-4,6H2,1-2H3/t8-,10+,11+,12+,13+/m0/s1
InChIKeyNIEQPQSSTARGLM-VECUTGAWSA-N
XLogP0.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,2R,7R,9R,10R)-10-hydroxy-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,7R,9R,10R)-10-hydroxy-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl]ethanone?
The IUPAC name of 1-[(1R,2R,7R,9R,10R)-10-hydroxy-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl]ethanone (CID 102246929) is 1-[(1R,2R,7R,9R,10R)-10-hydroxy-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl]ethanone.
What is the SMILES notation for 1-[(1R,2R,7R,9R,10R)-10-hydroxy-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl]ethanone?
The canonical SMILES for 1-[(1R,2R,7R,9R,10R)-10-hydroxy-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl]ethanone is CC(=O)C1=COC[C@H]2[C@H]3C[C@@H](O)[C@@H](C[C@@H]12)N3C.
What is the InChIKey of 1-[(1R,2R,7R,9R,10R)-10-hydroxy-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl]ethanone?
The InChIKey is NIEQPQSSTARGLM-VECUTGAWSA-N. The full InChI is InChI=1S/C13H19NO3/c1-7(15)9-5-17-6-10-8(9)3-12-13(16)4-11(10)14(12)2/h5,8,10-13,16H,3-4,6H2,1-2H3/t8-,10+,11+,12+,13+/m0/s1.
What are the key properties of 1-[(1R,2R,7R,9R,10R)-10-hydroxy-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl]ethanone?
1-[(1R,2R,7R,9R,10R)-10-hydroxy-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl]ethanone has a molecular weight of 237.30 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,7R,9R,10R)-10-hydroxy-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl]ethanone is sourced from PubChem (CID 102246929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).