(1S,4S,5R,8R,12R)-1-methoxy-5-methyl-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one

C13H18O3 — CID 10878739

IUPAC(1S,4S,5R,8R,12R)-1-methoxy-5-methyl-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one
SMILESCO[C@]12OC[C@@H]3[C@H]1[C@@H](C=C[C@H]3C)CCC2=O
InChIInChI=1S/C13H18O3/c1-8-3-4-9-5-6-11(14)13(15-2)12(9)10(8)7-16-13/h3-4,8-10,12H,5-7H2,1-2H3/t8-,9+,10+,12-,13-/m1/s1
InChIKeyUWBYLWLDYXSNKJ-STPAWDDFSA-N
MW222.28 g/mol
LogP1.78
Rot. Bonds1

About (1S,4S,5R,8R,12R)-1-methoxy-5-methyl-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one

(1S,4S,5R,8R,12R)-1-methoxy-5-methyl-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one (PubChem CID 10878739) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1S,4S,5R,8R,12R)-1-methoxy-5-methyl-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one.

Molecular Properties

Compound Name(1S,4S,5R,8R,12R)-1-methoxy-5-methyl-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one
PubChem CID10878739
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1S,4S,5R,8R,12R)-1-methoxy-5-methyl-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one
SMILESCO[C@]12OC[C@@H]3[C@H]1[C@@H](C=C[C@H]3C)CCC2=O
InChIInChI=1S/C13H18O3/c1-8-3-4-9-5-6-11(14)13(15-2)12(9)10(8)7-16-13/h3-4,8-10,12H,5-7H2,1-2H3/t8-,9+,10+,12-,13-/m1/s1
InChIKeyUWBYLWLDYXSNKJ-STPAWDDFSA-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

1-[(1S,3aS,5aR,7S,9aS,9bR)-1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl]ethanone
CID 44627608
1-(1-Methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl)ethanone
CID 75058552
Oblongolide Y
CID 139583971
(1S,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-2,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-7-one
CID 53248001
(1R,4R,8R,12S)-1-methoxy-10-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,9-dien-11-one
CID 11622651
3-Methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 72828554
3-Methoxy-10-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 85166895
10-Ethenyl-3-methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 85288053
(1R,3R,6R,7S,10R)-3-methoxy-10-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10511999
(1S,3R,6R,7S)-3-methoxy-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10535370
(1S,3R,6R,7R,10R)-10-ethenyl-3-methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10846571
(1R,4R,8R,11S,12S)-4-methoxy-12-methyl-3-oxatricyclo[6.3.1.04,11]dodec-9-en-5-one
CID 10955153

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8R,12R)-1-methoxy-5-methyl-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one?
The IUPAC name of (1S,4S,5R,8R,12R)-1-methoxy-5-methyl-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one (CID 10878739) is (1S,4S,5R,8R,12R)-1-methoxy-5-methyl-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one.
What is the SMILES notation for (1S,4S,5R,8R,12R)-1-methoxy-5-methyl-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one?
The canonical SMILES for (1S,4S,5R,8R,12R)-1-methoxy-5-methyl-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one is CO[C@]12OC[C@@H]3[C@H]1[C@@H](C=C[C@H]3C)CCC2=O.
What is the InChIKey of (1S,4S,5R,8R,12R)-1-methoxy-5-methyl-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one?
The InChIKey is UWBYLWLDYXSNKJ-STPAWDDFSA-N. The full InChI is InChI=1S/C13H18O3/c1-8-3-4-9-5-6-11(14)13(15-2)12(9)10(8)7-16-13/h3-4,8-10,12H,5-7H2,1-2H3/t8-,9+,10+,12-,13-/m1/s1.
What are the key properties of (1S,4S,5R,8R,12R)-1-methoxy-5-methyl-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one?
(1S,4S,5R,8R,12R)-1-methoxy-5-methyl-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-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,4S,5R,8R,12R)-1-methoxy-5-methyl-2-oxatricyclo[6.3.1.04,12]dodec-6-en-11-one is sourced from PubChem (CID 10878739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).