(2S,4S,5R)-5-methyl-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-ene-7,12-dione

C12H14O3 — CID 10398064

IUPAC(2S,4S,5R)-5-methyl-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-ene-7,12-dione
SMILESC[C@@H]1CC(=O)CC2=C(C(=O)OC2)[C@H]2C[C@@H]12
InChIInChI=1S/C12H14O3/c1-6-2-8(13)3-7-5-15-12(14)11(7)10-4-9(6)10/h6,9-10H,2-5H2,1H3/t6-,9+,10+/m1/s1
InChIKeyFMKCNNYREKKAMN-UASFKTIASA-N
MW206.24 g/mol
LogP1.47
Rot. Bonds

About (2S,4S,5R)-5-methyl-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-ene-7,12-dione

(2S,4S,5R)-5-methyl-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-ene-7,12-dione (PubChem CID 10398064) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (2S,4S,5R)-5-methyl-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-ene-7,12-dione.

Molecular Properties

Compound Name(2S,4S,5R)-5-methyl-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-ene-7,12-dione
PubChem CID10398064
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(2S,4S,5R)-5-methyl-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-ene-7,12-dione
SMILESC[C@@H]1CC(=O)CC2=C(C(=O)OC2)[C@H]2C[C@@H]12
InChIInChI=1S/C12H14O3/c1-6-2-8(13)3-7-5-15-12(14)11(7)10-4-9(6)10/h6,9-10H,2-5H2,1H3/t6-,9+,10+/m1/s1
InChIKeyFMKCNNYREKKAMN-UASFKTIASA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-methyl-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-ene-7,12-dione?
The IUPAC name of (2S,4S,5R)-5-methyl-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-ene-7,12-dione (CID 10398064) is (2S,4S,5R)-5-methyl-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-ene-7,12-dione.
What is the SMILES notation for (2S,4S,5R)-5-methyl-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-ene-7,12-dione?
The canonical SMILES for (2S,4S,5R)-5-methyl-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-ene-7,12-dione is C[C@@H]1CC(=O)CC2=C(C(=O)OC2)[C@H]2C[C@@H]12.
What is the InChIKey of (2S,4S,5R)-5-methyl-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-ene-7,12-dione?
The InChIKey is FMKCNNYREKKAMN-UASFKTIASA-N. The full InChI is InChI=1S/C12H14O3/c1-6-2-8(13)3-7-5-15-12(14)11(7)10-4-9(6)10/h6,9-10H,2-5H2,1H3/t6-,9+,10+/m1/s1.
What are the key properties of (2S,4S,5R)-5-methyl-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-ene-7,12-dione?
(2S,4S,5R)-5-methyl-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-ene-7,12-dione has a molecular weight of 206.24 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-methyl-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-ene-7,12-dione is sourced from PubChem (CID 10398064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).