(1R,4S,12R)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,9-dione

C12H14O3 — CID 10608349

IUPAC(1R,4S,12R)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,9-dione
SMILESC[C@@]12CCC=C3C(=O)CC[C@@H](OC1=O)[C@H]32
InChIInChI=1S/C12H14O3/c1-12-6-2-3-7-8(13)4-5-9(10(7)12)15-11(12)14/h3,9-10H,2,4-6H2,1H3/t9-,10+,12+/m1/s1
InChIKeyRGPSWHAAHVDCJT-SCVCMEIPSA-N
MW206.24 g/mol
LogP1.62
Rot. Bonds

About (1R,4S,12R)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,9-dione

(1R,4S,12R)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,9-dione (PubChem CID 10608349) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (1R,4S,12R)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,9-dione.

Molecular Properties

Compound Name(1R,4S,12R)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,9-dione
PubChem CID10608349
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(1R,4S,12R)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,9-dione
SMILESC[C@@]12CCC=C3C(=O)CC[C@@H](OC1=O)[C@H]32
InChIInChI=1S/C12H14O3/c1-12-6-2-3-7-8(13)4-5-9(10(7)12)15-11(12)14/h3,9-10H,2,4-6H2,1H3/t9-,10+,12+/m1/s1
InChIKeyRGPSWHAAHVDCJT-SCVCMEIPSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,4S,12R)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,9-dione with MolForge

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Related Compounds

Tubiferin
CID 325139
(3aS,5aS,9bR)-5a,9-dimethyl-3-methylidene-3a,4,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2,5-dione
CID 13855800
Pinnatifidin
CID 73465
Dehydrobrachylaenolide
CID 404548
(3aR,8aR,9aR)-5,8a-dimethyl-3-methylene-3a,4,7,8,9,9a-hexahydrobenzo[f]benzofuran-2,6-dione
CID 474519
Yomogin
CID 174865
Tuberiferine
CID 12444558
(3S,3aR,8aR,9aR)-3,5,8a-trimethyl-3a,4,7,8,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2,6-dione
CID 13889956
Napthofuranone
CID 334048
Dihydroalantolactone
CID 10633476
(-)-Yomogin
CID 325294
3,5,8a-Trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 13769915

Frequently Asked Questions

What is the IUPAC name of (1R,4S,12R)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,9-dione?
The IUPAC name of (1R,4S,12R)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,9-dione (CID 10608349) is (1R,4S,12R)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,9-dione.
What is the SMILES notation for (1R,4S,12R)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,9-dione?
The canonical SMILES for (1R,4S,12R)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,9-dione is C[C@@]12CCC=C3C(=O)CC[C@@H](OC1=O)[C@H]32.
What is the InChIKey of (1R,4S,12R)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,9-dione?
The InChIKey is RGPSWHAAHVDCJT-SCVCMEIPSA-N. The full InChI is InChI=1S/C12H14O3/c1-12-6-2-3-7-8(13)4-5-9(10(7)12)15-11(12)14/h3,9-10H,2,4-6H2,1H3/t9-,10+,12+/m1/s1.
What are the key properties of (1R,4S,12R)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,9-dione?
(1R,4S,12R)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,9-dione has a molecular weight of 206.24 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,12R)-4-methyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,9-dione is sourced from PubChem (CID 10608349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).