(1S,2R,5R,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one

C13H18O2 — CID 44518700

IUPAC(1S,2R,5R,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
SMILESCC1=C[C@H]2O[C@]1(C)[C@@H]1CCCC[C@H]2C1=O
InChIInChI=1S/C13H18O2/c1-8-7-11-9-5-3-4-6-10(12(9)14)13(8,2)15-11/h7,9-11H,3-6H2,1-2H3/t9-,10-,11-,13+/m1/s1
InChIKeyLFNOUMDJRRFSAS-UZWSLXQKSA-N
MW206.28 g/mol
LogP2.48
Rot. Bonds

About (1S,2R,5R,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one

(1S,2R,5R,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one (PubChem CID 44518700) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1S,2R,5R,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one.

Molecular Properties

Compound Name(1S,2R,5R,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
PubChem CID44518700
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1S,2R,5R,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
SMILESCC1=C[C@H]2O[C@]1(C)[C@@H]1CCCC[C@H]2C1=O
InChIInChI=1S/C13H18O2/c1-8-7-11-9-5-3-4-6-10(12(9)14)13(8,2)15-11/h7,9-11H,3-6H2,1-2H3/t9-,10-,11-,13+/m1/s1
InChIKeyLFNOUMDJRRFSAS-UZWSLXQKSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one with MolForge

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Related Compounds

(1S,5R,8R)-10-methyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
CID 14668676
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CID 11790444
(1R,6S)-8,8-dimethylbicyclo[4.2.0]octan-7-one
CID 51357758
tricyclo[5.3.1.12,6]dodecane-11,12-dione
CID 605937
3-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
CID 123222610
(2,3a,4,5-tetramethyl-7,8,9,10-tetrahydro-6aH-benzo[h][1,3]benzodioxol-4-yl) acetate
CID 154223068
(3aR,7aS)-4,4,7-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-one
CID 130765269
2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[a]inden-4-one
CID 154595410
2,2,5,6-tetramethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 10329660
(1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 164675930
(1S,2S,4R,5S)-7-(methoxymethyl)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 25140882
(4aS,6S,9aR)-6-methoxy-1,2,3,4,4a,6,7,9a-octahydrobenzo[7]annulen-5-one
CID 11521242

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one?
The IUPAC name of (1S,2R,5R,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one (CID 44518700) is (1S,2R,5R,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one.
What is the SMILES notation for (1S,2R,5R,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one?
The canonical SMILES for (1S,2R,5R,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one is CC1=C[C@H]2O[C@]1(C)[C@@H]1CCCC[C@H]2C1=O.
What is the InChIKey of (1S,2R,5R,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one?
The InChIKey is LFNOUMDJRRFSAS-UZWSLXQKSA-N. The full InChI is InChI=1S/C13H18O2/c1-8-7-11-9-5-3-4-6-10(12(9)14)13(8,2)15-11/h7,9-11H,3-6H2,1-2H3/t9-,10-,11-,13+/m1/s1.
What are the key properties of (1S,2R,5R,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one?
(1S,2R,5R,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one has a molecular weight of 206.28 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one is sourced from PubChem (CID 44518700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).