(1R,4R,8R,11S,12S)-4-methoxy-12-methyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one

C13H18O3 — CID 10955153

IUPAC(1R,4R,8R,11S,12S)-4-methoxy-12-methyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one
SMILESCO[C@@]12OC[C@@H]3[C@@H](C)[C@@H](C=C[C@@H]31)CCC2=O
InChIInChI=1S/C13H18O3/c1-8-9-3-5-11-10(8)7-16-13(11,15-2)12(14)6-4-9/h3,5,8-11H,4,6-7H2,1-2H3/t8-,9-,10+,11-,13+/m0/s1
InChIKeyYKPWGGAFGPGYBQ-XPORZQOISA-N
MW222.28 g/mol
LogP1.78
Rot. Bonds1

About (1R,4R,8R,11S,12S)-4-methoxy-12-methyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one

(1R,4R,8R,11S,12S)-4-methoxy-12-methyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one (PubChem CID 10955153) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1R,4R,8R,11S,12S)-4-methoxy-12-methyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one.

Molecular Properties

Compound Name(1R,4R,8R,11S,12S)-4-methoxy-12-methyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one
PubChem CID10955153
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1R,4R,8R,11S,12S)-4-methoxy-12-methyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one
SMILESCO[C@@]12OC[C@@H]3[C@@H](C)[C@@H](C=C[C@@H]31)CCC2=O
InChIInChI=1S/C13H18O3/c1-8-9-3-5-11-10(8)7-16-13(11,15-2)12(14)6-4-9/h3,5,8-11H,4,6-7H2,1-2H3/t8-,9-,10+,11-,13+/m0/s1
InChIKeyYKPWGGAFGPGYBQ-XPORZQOISA-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

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R,8R,12S)-1-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11622651
(1S,4S,5R,8R,12R)-1-methoxy-5-methyl-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one
CID 10878739
(1R,4R,8S,11S)-4-methoxy-1,10-dimethyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one
CID 10933487
(1R,4R,7S,8R,12S)-1-methoxy-7,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11701428
(1S,4S,8R,12R)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one
CID 101994308
(1S,4S,8R,12R)-1-methoxy-2-oxatricyclo[6.3.1.04,12]dodec-5-en-11-one
CID 101994309
(1R,4R,8S)-4-methoxy-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one
CID 101994311

Frequently Asked Questions

What is the IUPAC name of (1R,4R,8R,11S,12S)-4-methoxy-12-methyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one?
The IUPAC name of (1R,4R,8R,11S,12S)-4-methoxy-12-methyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one (CID 10955153) is (1R,4R,8R,11S,12S)-4-methoxy-12-methyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one.
What is the SMILES notation for (1R,4R,8R,11S,12S)-4-methoxy-12-methyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one?
The canonical SMILES for (1R,4R,8R,11S,12S)-4-methoxy-12-methyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one is CO[C@@]12OC[C@@H]3[C@@H](C)[C@@H](C=C[C@@H]31)CCC2=O.
What is the InChIKey of (1R,4R,8R,11S,12S)-4-methoxy-12-methyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one?
The InChIKey is YKPWGGAFGPGYBQ-XPORZQOISA-N. The full InChI is InChI=1S/C13H18O3/c1-8-9-3-5-11-10(8)7-16-13(11,15-2)12(14)6-4-9/h3,5,8-11H,4,6-7H2,1-2H3/t8-,9-,10+,11-,13+/m0/s1.
What are the key properties of (1R,4R,8R,11S,12S)-4-methoxy-12-methyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one?
(1R,4R,8R,11S,12S)-4-methoxy-12-methyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-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 (1R,4R,8R,11S,12S)-4-methoxy-12-methyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one is sourced from PubChem (CID 10955153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).