(1S,2S,7R,9R)-5-methyl-8-oxo-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-ene-2-carbonitrile

C12H13NO3 — CID 122211507

IUPAC(1S,2S,7R,9R)-5-methyl-8-oxo-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-ene-2-carbonitrile
SMILESCC1=CC[C@]2(C#N)[C@H]3CO[C@H](O3)C(=O)[C@@H]2C1
InChIInChI=1S/C12H13NO3/c1-7-2-3-12(6-13)8(4-7)10(14)11-15-5-9(12)16-11/h2,8-9,11H,3-5H2,1H3/t8-,9+,11+,12+/m0/s1
InChIKeyWMNBAEJJHAOTNZ-LUTQBAROSA-N
MW219.24 g/mol
LogP1.18
Rot. Bonds

About (1S,2S,7R,9R)-5-methyl-8-oxo-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-ene-2-carbonitrile

(1S,2S,7R,9R)-5-methyl-8-oxo-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-ene-2-carbonitrile (PubChem CID 122211507) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (1S,2S,7R,9R)-5-methyl-8-oxo-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-ene-2-carbonitrile.

Molecular Properties

Compound Name(1S,2S,7R,9R)-5-methyl-8-oxo-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-ene-2-carbonitrile
PubChem CID122211507
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(1S,2S,7R,9R)-5-methyl-8-oxo-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-ene-2-carbonitrile
SMILESCC1=CC[C@]2(C#N)[C@H]3CO[C@H](O3)C(=O)[C@@H]2C1
InChIInChI=1S/C12H13NO3/c1-7-2-3-12(6-13)8(4-7)10(14)11-15-5-9(12)16-11/h2,8-9,11H,3-5H2,1H3/t8-,9+,11+,12+/m0/s1
InChIKeyWMNBAEJJHAOTNZ-LUTQBAROSA-N
XLogP1.18
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R,9R)-5-methyl-8-oxo-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-ene-2-carbonitrile?
The IUPAC name of (1S,2S,7R,9R)-5-methyl-8-oxo-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-ene-2-carbonitrile (CID 122211507) is (1S,2S,7R,9R)-5-methyl-8-oxo-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-ene-2-carbonitrile.
What is the SMILES notation for (1S,2S,7R,9R)-5-methyl-8-oxo-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-ene-2-carbonitrile?
The canonical SMILES for (1S,2S,7R,9R)-5-methyl-8-oxo-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-ene-2-carbonitrile is CC1=CC[C@]2(C#N)[C@H]3CO[C@H](O3)C(=O)[C@@H]2C1.
What is the InChIKey of (1S,2S,7R,9R)-5-methyl-8-oxo-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-ene-2-carbonitrile?
The InChIKey is WMNBAEJJHAOTNZ-LUTQBAROSA-N. The full InChI is InChI=1S/C12H13NO3/c1-7-2-3-12(6-13)8(4-7)10(14)11-15-5-9(12)16-11/h2,8-9,11H,3-5H2,1H3/t8-,9+,11+,12+/m0/s1.
What are the key properties of (1S,2S,7R,9R)-5-methyl-8-oxo-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-ene-2-carbonitrile?
(1S,2S,7R,9R)-5-methyl-8-oxo-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-ene-2-carbonitrile has a molecular weight of 219.24 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,9R)-5-methyl-8-oxo-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-ene-2-carbonitrile is sourced from PubChem (CID 122211507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).