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

C12H17NO3 — CID 102440914

IUPAC1-(10-hydroxy-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl)ethanone
SMILESCC(=O)C1=COCC2C3CC(O)C(CC12)N3
InChIInChI=1S/C12H17NO3/c1-6(14)8-4-16-5-9-7(8)2-11-12(15)3-10(9)13-11/h4,7,9-13,15H,2-3,5H2,1H3
InChIKeyKOJMQHVDIFRLKS-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.22
Rot. Bonds1

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

1-(10-hydroxy-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl)ethanone (PubChem CID 102440914) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-(10-hydroxy-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl)ethanone.

Molecular Properties

Compound Name1-(10-hydroxy-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl)ethanone
PubChem CID102440914
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-(10-hydroxy-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl)ethanone
SMILESCC(=O)C1=COCC2C3CC(O)C(CC12)N3
InChIInChI=1S/C12H17NO3/c1-6(14)8-4-16-5-9-7(8)2-11-12(15)3-10(9)13-11/h4,7,9-13,15H,2-3,5H2,1H3
InChIKeyKOJMQHVDIFRLKS-UHFFFAOYSA-N
XLogP0.22
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Angustimaline
CID 15287618
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
1-(10-Hydroxy-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl)ethanone
CID 73190980
1-[(1S,2R,7R,9R,10R)-10-hydroxy-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl]ethanone
CID 101725660
6-Acetyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-10-one
CID 102440913

Frequently Asked Questions

What is the IUPAC name of 1-(10-hydroxy-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl)ethanone?
The IUPAC name of 1-(10-hydroxy-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl)ethanone (CID 102440914) is 1-(10-hydroxy-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl)ethanone.
What is the SMILES notation for 1-(10-hydroxy-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl)ethanone?
The canonical SMILES for 1-(10-hydroxy-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl)ethanone is CC(=O)C1=COCC2C3CC(O)C(CC12)N3.
What is the InChIKey of 1-(10-hydroxy-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl)ethanone?
The InChIKey is KOJMQHVDIFRLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-6(14)8-4-16-5-9-7(8)2-11-12(15)3-10(9)13-11/h4,7,9-13,15H,2-3,5H2,1H3.
What are the key properties of 1-(10-hydroxy-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl)ethanone?
1-(10-hydroxy-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl)ethanone has a molecular weight of 223.27 g/mol, XLogP of 0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-hydroxy-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl)ethanone is sourced from PubChem (CID 102440914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).