(1S,4R,8R,10S,12S)-3-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodec-5-en-7-one

C13H18O3 — CID 139678250

IUPAC(1S,4R,8R,10S,12S)-3-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodec-5-en-7-one
SMILESCOC1O[C@H]2C[C@@H](C)C[C@H]3C(=O)C=C[C@@H]1[C@H]23
InChIInChI=1S/C13H18O3/c1-7-5-9-10(14)4-3-8-12(9)11(6-7)16-13(8)15-2/h3-4,7-9,11-13H,5-6H2,1-2H3/t7-,8+,9-,11-,12-,13?/m0/s1
InChIKeyFQAMHIXDSHRQEJ-OVFKUYJNSA-N
MW222.28 g/mol
LogP1.78
Rot. Bonds1

About (1S,4R,8R,10S,12S)-3-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodec-5-en-7-one

(1S,4R,8R,10S,12S)-3-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodec-5-en-7-one (PubChem CID 139678250) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1S,4R,8R,10S,12S)-3-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodec-5-en-7-one.

Molecular Properties

Compound Name(1S,4R,8R,10S,12S)-3-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodec-5-en-7-one
PubChem CID139678250
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1S,4R,8R,10S,12S)-3-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodec-5-en-7-one
SMILESCOC1O[C@H]2C[C@@H](C)C[C@H]3C(=O)C=C[C@@H]1[C@H]23
InChIInChI=1S/C13H18O3/c1-7-5-9-10(14)4-3-8-12(9)11(6-7)16-13(8)15-2/h3-4,7-9,11-13H,5-6H2,1-2H3/t7-,8+,9-,11-,12-,13?/m0/s1
InChIKeyFQAMHIXDSHRQEJ-OVFKUYJNSA-N
XLogP1.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R,10S,12S)-3-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodec-5-en-7-one?
The IUPAC name of (1S,4R,8R,10S,12S)-3-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodec-5-en-7-one (CID 139678250) is (1S,4R,8R,10S,12S)-3-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodec-5-en-7-one.
What is the SMILES notation for (1S,4R,8R,10S,12S)-3-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodec-5-en-7-one?
The canonical SMILES for (1S,4R,8R,10S,12S)-3-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodec-5-en-7-one is COC1O[C@H]2C[C@@H](C)C[C@H]3C(=O)C=C[C@@H]1[C@H]23.
What is the InChIKey of (1S,4R,8R,10S,12S)-3-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodec-5-en-7-one?
The InChIKey is FQAMHIXDSHRQEJ-OVFKUYJNSA-N. The full InChI is InChI=1S/C13H18O3/c1-7-5-9-10(14)4-3-8-12(9)11(6-7)16-13(8)15-2/h3-4,7-9,11-13H,5-6H2,1-2H3/t7-,8+,9-,11-,12-,13?/m0/s1.
What are the key properties of (1S,4R,8R,10S,12S)-3-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodec-5-en-7-one?
(1S,4R,8R,10S,12S)-3-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodec-5-en-7-one has a molecular weight of 222.28 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R,10S,12S)-3-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodec-5-en-7-one is sourced from PubChem (CID 139678250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).