(1R,3R,6S,9R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-10-oxatricyclo[7.2.1.01,6]dodec-4-en-11-one

C18H28O5 — CID 11834298

IUPAC(1R,3R,6S,9R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-10-oxatricyclo[7.2.1.01,6]dodec-4-en-11-one
SMILESCOCCOCOC[C@H]1C=C[C@H]2C(C)(C)C[C@@H]3C[C@@]2(C1)C(=O)O3
InChIInChI=1S/C18H28O5/c1-17(2)9-14-10-18(16(19)23-14)8-13(4-5-15(17)18)11-22-12-21-7-6-20-3/h4-5,13-15H,6-12H2,1-3H3/t13-,14+,15-,18+/m0/s1
InChIKeyCQZPOHQFZQWLOD-JTOWHCCKSA-N
MW324.42 g/mol
LogP2.55
Rot. Bonds7

About (1R,3R,6S,9R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-10-oxatricyclo[7.2.1.01,6]dodec-4-en-11-one

(1R,3R,6S,9R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-10-oxatricyclo[7.2.1.01,6]dodec-4-en-11-one (PubChem CID 11834298) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (1R,3R,6S,9R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-10-oxatricyclo[7.2.1.01,6]dodec-4-en-11-one.

Molecular Properties

Compound Name(1R,3R,6S,9R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-10-oxatricyclo[7.2.1.01,6]dodec-4-en-11-one
PubChem CID11834298
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(1R,3R,6S,9R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-10-oxatricyclo[7.2.1.01,6]dodec-4-en-11-one
SMILESCOCCOCOC[C@H]1C=C[C@H]2C(C)(C)C[C@@H]3C[C@@]2(C1)C(=O)O3
InChIInChI=1S/C18H28O5/c1-17(2)9-14-10-18(16(19)23-14)8-13(4-5-15(17)18)11-22-12-21-7-6-20-3/h4-5,13-15H,6-12H2,1-3H3/t13-,14+,15-,18+/m0/s1
InChIKeyCQZPOHQFZQWLOD-JTOWHCCKSA-N
XLogP2.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3R,6S,9R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-10-oxatricyclo[7.2.1.01,6]dodec-4-en-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6S,9R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-10-oxatricyclo[7.2.1.01,6]dodec-4-en-11-one?
The IUPAC name of (1R,3R,6S,9R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-10-oxatricyclo[7.2.1.01,6]dodec-4-en-11-one (CID 11834298) is (1R,3R,6S,9R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-10-oxatricyclo[7.2.1.01,6]dodec-4-en-11-one.
What is the SMILES notation for (1R,3R,6S,9R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-10-oxatricyclo[7.2.1.01,6]dodec-4-en-11-one?
The canonical SMILES for (1R,3R,6S,9R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-10-oxatricyclo[7.2.1.01,6]dodec-4-en-11-one is COCCOCOC[C@H]1C=C[C@H]2C(C)(C)C[C@@H]3C[C@@]2(C1)C(=O)O3.
What is the InChIKey of (1R,3R,6S,9R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-10-oxatricyclo[7.2.1.01,6]dodec-4-en-11-one?
The InChIKey is CQZPOHQFZQWLOD-JTOWHCCKSA-N. The full InChI is InChI=1S/C18H28O5/c1-17(2)9-14-10-18(16(19)23-14)8-13(4-5-15(17)18)11-22-12-21-7-6-20-3/h4-5,13-15H,6-12H2,1-3H3/t13-,14+,15-,18+/m0/s1.
What are the key properties of (1R,3R,6S,9R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-10-oxatricyclo[7.2.1.01,6]dodec-4-en-11-one?
(1R,3R,6S,9R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-10-oxatricyclo[7.2.1.01,6]dodec-4-en-11-one has a molecular weight of 324.42 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,9R)-3-(2-methoxyethoxymethoxymethyl)-7,7-dimethyl-10-oxatricyclo[7.2.1.01,6]dodec-4-en-11-one is sourced from PubChem (CID 11834298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).