methyl (1R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate

C13H18O3 — CID 10822911

IUPACmethyl (1R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2C(C)=C[C@]1(O)CC2(C)C
InChIInChI=1S/C13H18O3/c1-8-6-13(15)7-12(2,3)9(8)5-10(13)11(14)16-4/h5-6,9,15H,7H2,1-4H3/t9-,13-/m0/s1
InChIKeyHQXDAMSSJBPSPW-ZANVPECISA-N
MW222.28 g/mol
LogP1.82
Rot. Bonds1

About methyl (1R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate

methyl (1R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate (PubChem CID 10822911) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (1R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate
PubChem CID10822911
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (1R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2C(C)=C[C@]1(O)CC2(C)C
InChIInChI=1S/C13H18O3/c1-8-6-13(15)7-12(2,3)9(8)5-10(13)11(14)16-4/h5-6,9,15H,7H2,1-4H3/t9-,13-/m0/s1
InChIKeyHQXDAMSSJBPSPW-ZANVPECISA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 10704362
methyl (1R,3aR,7aR)-1,3a-dihydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
CID 90345884
methyl 2-(2,2-dimethylcyclopropyl)-1,3-thiazole-4-carboxylate
CID 107925304
dimethyl 9,9-dimethyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate
CID 177248605
dimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-dicarboxylate
CID 15338544
methyl 3,3,4,4-tetrafluorocyclobutene-1-carboxylate
CID 154176405
methyl (1R,4S,6S)-1,4,6-trimethyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate
CID 56641258
dimethyl 2-(2-methoxy-2-oxoethyl)-2,5-dimethylcyclohexa-3,6-diene-1,3-dicarboxylate
CID 90367564
methyl 2,2,5,5-tetramethyl-1-oxidopyrrole-3-carboxylate
CID 4651737
methyl (1S,2S,4S)-8,8-dimethoxy-2,5-dimethyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 15418708
methyl (1S,4S)-6-chloro-6-cyano-1-methylbicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 10633754
dimethyl (1R,5R)-1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-2,6-dicarboxylate
CID 101100221

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
The IUPAC name of methyl (1R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate (CID 10822911) is methyl (1R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate.
What is the SMILES notation for methyl (1R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
The canonical SMILES for methyl (1R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate is COC(=O)C1=C[C@H]2C(C)=C[C@]1(O)CC2(C)C.
What is the InChIKey of methyl (1R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
The InChIKey is HQXDAMSSJBPSPW-ZANVPECISA-N. The full InChI is InChI=1S/C13H18O3/c1-8-6-13(15)7-12(2,3)9(8)5-10(13)11(14)16-4/h5-6,9,15H,7H2,1-4H3/t9-,13-/m0/s1.
What are the key properties of methyl (1R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
methyl (1R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate is sourced from PubChem (CID 10822911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).