methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate

C13H18O3 — CID 102064411

IUPACmethyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate
SMILESCOC(=O)C12C(C)CC(=O)C3CC1CCC32
InChIInChI=1S/C13H18O3/c1-7-5-11(14)9-6-8-3-4-10(9)13(7,8)12(15)16-2/h7-10H,3-6H2,1-2H3
InChIKeyJSOADSOCTCJGRD-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.80
Rot. Bonds1

About methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate

methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate (PubChem CID 102064411) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate
PubChem CID102064411
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate
SMILESCOC(=O)C12C(C)CC(=O)C3CC1CCC32
InChIInChI=1S/C13H18O3/c1-7-5-11(14)9-6-8-3-4-10(9)13(7,8)12(15)16-2/h7-10H,3-6H2,1-2H3
InChIKeyJSOADSOCTCJGRD-UHFFFAOYSA-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

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Related Compounds

dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate
CID 10727053
methyl (4S,4aS,6R,10aS)-4,6-dimethyl-2,5-dioxo-3,4,6,7,8,9,10,10a-octahydro-1H-benzo[8]annulene-4a-carboxylate
CID 10880491
dimethyl 11-oxo-6-oxatricyclo[6.3.2.04,12]tridecane-12,13-dicarboxylate
CID 22298031
methyl (1R,5R,6S)-6-chloro-1-methyl-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 101134119
trans-methyl (1R,2S)-1,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 11116480
methyl (1S,2R,3S,4R,5S,6S,7R,8R)-9-oxopentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate
CID 10560113
dimethyl (1S,2R,3R,4R,7S,10S)-5,11-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate
CID 98556550
methyl 2-methyl-5-oxo-4-azatricyclo[4.2.1.03,7]nonane-6-carboxylate
CID 131965966
tetramethyl tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,10,11,12-tetracarboxylate
CID 14786939
dimethyl 2-methylcyclobutane-1,1-dicarboxylate
CID 574749
methyl (1R,5R,8S,12R)-5,8-dimethyl-3,10,13-trioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylate
CID 54243925
methyl (1S,5R,8S,12S)-5,8-dimethyl-3,10,13-trioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylate
CID 59895470

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate?
The IUPAC name of methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate (CID 102064411) is methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate?
The canonical SMILES for methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate is COC(=O)C12C(C)CC(=O)C3CC1CCC32.
What is the InChIKey of methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate?
The InChIKey is JSOADSOCTCJGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-7-5-11(14)9-6-8-3-4-10(9)13(7,8)12(15)16-2/h7-10H,3-6H2,1-2H3.
What are the key properties of methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate?
methyl 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-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 3-methyl-5-oxotricyclo[4.4.0.02,8]decane-2-carboxylate is sourced from PubChem (CID 102064411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).