methyl (1R,2S,5S,6R,7S)-1,2,5-trimethyl-4-oxotricyclo[3.2.1.02,7]octane-6-carboxylate

C13H18O3 — CID 10680546

IUPACmethyl (1R,2S,5S,6R,7S)-1,2,5-trimethyl-4-oxotricyclo[3.2.1.02,7]octane-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@]3(C)CC(=O)[C@@]1(C)C[C@]23C
InChIInChI=1S/C13H18O3/c1-11-6-13(3)9(8(11)10(15)16-4)12(13,2)5-7(11)14/h8-9H,5-6H2,1-4H3/t8-,9+,11+,12-,13+/m0/s1
InChIKeyUMNJMQJSSCUCAA-NELYUFSOSA-N
MW222.28 g/mol
LogP1.80
Rot. Bonds1

About methyl (1R,2S,5S,6R,7S)-1,2,5-trimethyl-4-oxotricyclo[3.2.1.02,7]octane-6-carboxylate

methyl (1R,2S,5S,6R,7S)-1,2,5-trimethyl-4-oxotricyclo[3.2.1.02,7]octane-6-carboxylate (PubChem CID 10680546) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (1R,2S,5S,6R,7S)-1,2,5-trimethyl-4-oxotricyclo[3.2.1.02,7]octane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S,6R,7S)-1,2,5-trimethyl-4-oxotricyclo[3.2.1.02,7]octane-6-carboxylate
PubChem CID10680546
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (1R,2S,5S,6R,7S)-1,2,5-trimethyl-4-oxotricyclo[3.2.1.02,7]octane-6-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@]3(C)CC(=O)[C@@]1(C)C[C@]23C
InChIInChI=1S/C13H18O3/c1-11-6-13(3)9(8(11)10(15)16-4)12(13,2)5-7(11)14/h8-9H,5-6H2,1-4H3/t8-,9+,11+,12-,13+/m0/s1
InChIKeyUMNJMQJSSCUCAA-NELYUFSOSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,2S,5S,6R,7S)-1,2,5-trimethyl-4-oxotricyclo[3.2.1.02,7]octane-6-carboxylate with MolForge

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Related Compounds

sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate
CID 173414595
methyl (2S,7R,8S,9R)-2,6,6,9-tetramethyl-11-oxotricyclo[5.4.0.02,9]undecane-8-carboxylate
CID 177482417
methyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate
CID 14805634
dimethyl (1R,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 92543360
methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate
CID 549186
dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 5081715
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 11877832
dimethyl (1R,2S,3S,4S)-2-(2-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 42564020
dimethyl (1R,2R,3R,4R)-2-(2-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7066180
cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13041474
methyl (1R,2S,5R,8R,9S,10S,11R,13S)-13-(methoxymethoxy)-11-methyl-6-methylidene-16-oxopentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 11811163
dimethyl 1,4,5,6-tetra(propan-2-yl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141232402

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S,6R,7S)-1,2,5-trimethyl-4-oxotricyclo[3.2.1.02,7]octane-6-carboxylate?
The IUPAC name of methyl (1R,2S,5S,6R,7S)-1,2,5-trimethyl-4-oxotricyclo[3.2.1.02,7]octane-6-carboxylate (CID 10680546) is methyl (1R,2S,5S,6R,7S)-1,2,5-trimethyl-4-oxotricyclo[3.2.1.02,7]octane-6-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S,6R,7S)-1,2,5-trimethyl-4-oxotricyclo[3.2.1.02,7]octane-6-carboxylate?
The canonical SMILES for methyl (1R,2S,5S,6R,7S)-1,2,5-trimethyl-4-oxotricyclo[3.2.1.02,7]octane-6-carboxylate is COC(=O)[C@@H]1[C@@H]2[C@]3(C)CC(=O)[C@@]1(C)C[C@]23C.
What is the InChIKey of methyl (1R,2S,5S,6R,7S)-1,2,5-trimethyl-4-oxotricyclo[3.2.1.02,7]octane-6-carboxylate?
The InChIKey is UMNJMQJSSCUCAA-NELYUFSOSA-N. The full InChI is InChI=1S/C13H18O3/c1-11-6-13(3)9(8(11)10(15)16-4)12(13,2)5-7(11)14/h8-9H,5-6H2,1-4H3/t8-,9+,11+,12-,13+/m0/s1.
What are the key properties of methyl (1R,2S,5S,6R,7S)-1,2,5-trimethyl-4-oxotricyclo[3.2.1.02,7]octane-6-carboxylate?
methyl (1R,2S,5S,6R,7S)-1,2,5-trimethyl-4-oxotricyclo[3.2.1.02,7]octane-6-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S,6R,7S)-1,2,5-trimethyl-4-oxotricyclo[3.2.1.02,7]octane-6-carboxylate is sourced from PubChem (CID 10680546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).