(1R,9R,10S,12S)-12-methyl-11-oxatricyclo[7.2.1.04,10]dodec-3-ene-2,8-dione

C12H14O3 — CID 102503058

IUPAC(1R,9R,10S,12S)-12-methyl-11-oxatricyclo[7.2.1.04,10]dodec-3-ene-2,8-dione
SMILESC[C@H]1[C@H]2C(=O)CCCC3=CC(=O)[C@@H]1O[C@H]32
InChIInChI=1S/C12H14O3/c1-6-10-8(13)4-2-3-7-5-9(14)11(6)15-12(7)10/h5-6,10-12H,2-4H2,1H3/t6-,10-,11+,12+/m0/s1
InChIKeyYPNFKHYRVLLVIP-UJKKYXBJSA-N
MW206.24 g/mol
LogP1.27
Rot. Bonds

About (1R,9R,10S,12S)-12-methyl-11-oxatricyclo[7.2.1.04,10]dodec-3-ene-2,8-dione

(1R,9R,10S,12S)-12-methyl-11-oxatricyclo[7.2.1.04,10]dodec-3-ene-2,8-dione (PubChem CID 102503058) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (1R,9R,10S,12S)-12-methyl-11-oxatricyclo[7.2.1.04,10]dodec-3-ene-2,8-dione.

Molecular Properties

Compound Name(1R,9R,10S,12S)-12-methyl-11-oxatricyclo[7.2.1.04,10]dodec-3-ene-2,8-dione
PubChem CID102503058
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(1R,9R,10S,12S)-12-methyl-11-oxatricyclo[7.2.1.04,10]dodec-3-ene-2,8-dione
SMILESC[C@H]1[C@H]2C(=O)CCCC3=CC(=O)[C@@H]1O[C@H]32
InChIInChI=1S/C12H14O3/c1-6-10-8(13)4-2-3-7-5-9(14)11(6)15-12(7)10/h5-6,10-12H,2-4H2,1H3/t6-,10-,11+,12+/m0/s1
InChIKeyYPNFKHYRVLLVIP-UJKKYXBJSA-N
XLogP1.27
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 ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,9R,10S,12S)-12-methyl-11-oxatricyclo[7.2.1.04,10]dodec-3-ene-2,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,12S)-12-methyl-11-oxatricyclo[7.2.1.04,10]dodec-3-ene-2,8-dione?
The IUPAC name of (1R,9R,10S,12S)-12-methyl-11-oxatricyclo[7.2.1.04,10]dodec-3-ene-2,8-dione (CID 102503058) is (1R,9R,10S,12S)-12-methyl-11-oxatricyclo[7.2.1.04,10]dodec-3-ene-2,8-dione.
What is the SMILES notation for (1R,9R,10S,12S)-12-methyl-11-oxatricyclo[7.2.1.04,10]dodec-3-ene-2,8-dione?
The canonical SMILES for (1R,9R,10S,12S)-12-methyl-11-oxatricyclo[7.2.1.04,10]dodec-3-ene-2,8-dione is C[C@H]1[C@H]2C(=O)CCCC3=CC(=O)[C@@H]1O[C@H]32.
What is the InChIKey of (1R,9R,10S,12S)-12-methyl-11-oxatricyclo[7.2.1.04,10]dodec-3-ene-2,8-dione?
The InChIKey is YPNFKHYRVLLVIP-UJKKYXBJSA-N. The full InChI is InChI=1S/C12H14O3/c1-6-10-8(13)4-2-3-7-5-9(14)11(6)15-12(7)10/h5-6,10-12H,2-4H2,1H3/t6-,10-,11+,12+/m0/s1.
What are the key properties of (1R,9R,10S,12S)-12-methyl-11-oxatricyclo[7.2.1.04,10]dodec-3-ene-2,8-dione?
(1R,9R,10S,12S)-12-methyl-11-oxatricyclo[7.2.1.04,10]dodec-3-ene-2,8-dione has a molecular weight of 206.24 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,12S)-12-methyl-11-oxatricyclo[7.2.1.04,10]dodec-3-ene-2,8-dione is sourced from PubChem (CID 102503058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).