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

C13H20O3 — CID 10704362

IUPACmethyl (1R,2R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C(C)=C[C@]1(O)CC2(C)C
InChIInChI=1S/C13H20O3/c1-8-6-13(15)7-12(2,3)9(8)5-10(13)11(14)16-4/h6,9-10,15H,5,7H2,1-4H3/t9-,10-,13-/m0/s1
InChIKeyJBZMFNNSJOEZFH-KWBADKCTSA-N
MW224.30 g/mol
LogP1.90
Rot. Bonds1

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

methyl (1R,2R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 10704362) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl (1R,2R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID10704362
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl (1R,2R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C(C)=C[C@]1(O)CC2(C)C
InChIInChI=1S/C13H20O3/c1-8-6-13(15)7-12(2,3)9(8)5-10(13)11(14)16-4/h6,9-10,15H,5,7H2,1-4H3/t9-,10-,13-/m0/s1
InChIKeyJBZMFNNSJOEZFH-KWBADKCTSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (1R,2S,4S)-1,8,8-trimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 10493285
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CID 16752843
methyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate
CID 23270331
methyl (3Z)-3-hydroxyimino-2,2-dimethylcyclobutane-1-carboxylate
CID 118162231
methyl (1R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate
CID 10822911
methyl 4-hydroxy-2,2-dimethyl-4-propan-2-ylcyclohexane-1-carboxylate
CID 90380512
methyl 4-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
CID 67429606
trans-methyl (1S,2S)-2-ethenyl-2-methylcyclopropane-1-carboxylate
CID 10909650
cis-methyl (1S,2S)-2-ethynyl-2-methylcyclopropane-1-carboxylate
CID 12696061
methyl 5-hydroxy-2,2-dimethylcyclopentane-1-carboxylate
CID 170070981
dimethyl (1S,5R,7R)-8,8-diacetyl-1,3-dimethyl-2-azabicyclo[3.2.1]oct-3-ene-4,7-dicarboxylate
CID 98539924
methyl 6,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
CID 90041550

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,2R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 10704362) is methyl (1R,2R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@@H]1C[C@H]2C(C)=C[C@]1(O)CC2(C)C.
What is the InChIKey of methyl (1R,2R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is JBZMFNNSJOEZFH-KWBADKCTSA-N. The full InChI is InChI=1S/C13H20O3/c1-8-6-13(15)7-12(2,3)9(8)5-10(13)11(14)16-4/h6,9-10,15H,5,7H2,1-4H3/t9-,10-,13-/m0/s1.
What are the key properties of methyl (1R,2R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1R,2R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 10704362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).