methyl (1R,2R,6R,7R,8S)-2-methyl-10-oxotricyclo[4.4.0.02,8]decane-7-carboxylate

C13H18O3 — CID 10609055

IUPACmethyl (1R,2R,6R,7R,8S)-2-methyl-10-oxotricyclo[4.4.0.02,8]decane-7-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CCCC3(C)[C@@H]2C(=O)C[C@@H]13
InChIInChI=1S/C13H18O3/c1-13-5-3-4-7-10(12(15)16-2)8(13)6-9(14)11(7)13/h7-8,10-11H,3-6H2,1-2H3/t7-,8-,10+,11-,13?/m0/s1
InChIKeyOKLZEMTXVMGKOE-INSZOASISA-N
MW222.28 g/mol
LogP1.80
Rot. Bonds1

About methyl (1R,2R,6R,7R,8S)-2-methyl-10-oxotricyclo[4.4.0.02,8]decane-7-carboxylate

methyl (1R,2R,6R,7R,8S)-2-methyl-10-oxotricyclo[4.4.0.02,8]decane-7-carboxylate (PubChem CID 10609055) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (1R,2R,6R,7R,8S)-2-methyl-10-oxotricyclo[4.4.0.02,8]decane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,6R,7R,8S)-2-methyl-10-oxotricyclo[4.4.0.02,8]decane-7-carboxylate
PubChem CID10609055
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (1R,2R,6R,7R,8S)-2-methyl-10-oxotricyclo[4.4.0.02,8]decane-7-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CCCC3(C)[C@@H]2C(=O)C[C@@H]13
InChIInChI=1S/C13H18O3/c1-13-5-3-4-7-10(12(15)16-2)8(13)6-9(14)11(7)13/h7-8,10-11H,3-6H2,1-2H3/t7-,8-,10+,11-,13?/m0/s1
InChIKeyOKLZEMTXVMGKOE-INSZOASISA-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,2R,6R,7R,8S)-2-methyl-10-oxotricyclo[4.4.0.02,8]decane-7-carboxylate with MolForge

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Related Compounds

methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
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CID 53474437
methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820
methyl (1R,5R,6S)-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130877712
methyl (1S,3aS,4R,7aS)-1-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
CID 118606151
dimethyl (1R,8S)-tetracyclo[6.6.2.02,7.09,14]hexadec-2(7)-ene-15,16-dicarboxylate
CID 24870511
methyl (1S,4aR,8aR)-5,5,8a-trimethyl-2-oxo-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
CID 11391111
methyl (5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-3,11-dioxo-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 99571399
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
methyl 2-(2-methoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 86175836
methyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate
CID 102120144
methyl 3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6R,7R,8S)-2-methyl-10-oxotricyclo[4.4.0.02,8]decane-7-carboxylate?
The IUPAC name of methyl (1R,2R,6R,7R,8S)-2-methyl-10-oxotricyclo[4.4.0.02,8]decane-7-carboxylate (CID 10609055) is methyl (1R,2R,6R,7R,8S)-2-methyl-10-oxotricyclo[4.4.0.02,8]decane-7-carboxylate.
What is the SMILES notation for methyl (1R,2R,6R,7R,8S)-2-methyl-10-oxotricyclo[4.4.0.02,8]decane-7-carboxylate?
The canonical SMILES for methyl (1R,2R,6R,7R,8S)-2-methyl-10-oxotricyclo[4.4.0.02,8]decane-7-carboxylate is COC(=O)[C@@H]1[C@@H]2CCCC3(C)[C@@H]2C(=O)C[C@@H]13.
What is the InChIKey of methyl (1R,2R,6R,7R,8S)-2-methyl-10-oxotricyclo[4.4.0.02,8]decane-7-carboxylate?
The InChIKey is OKLZEMTXVMGKOE-INSZOASISA-N. The full InChI is InChI=1S/C13H18O3/c1-13-5-3-4-7-10(12(15)16-2)8(13)6-9(14)11(7)13/h7-8,10-11H,3-6H2,1-2H3/t7-,8-,10+,11-,13?/m0/s1.
What are the key properties of methyl (1R,2R,6R,7R,8S)-2-methyl-10-oxotricyclo[4.4.0.02,8]decane-7-carboxylate?
methyl (1R,2R,6R,7R,8S)-2-methyl-10-oxotricyclo[4.4.0.02,8]decane-7-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,2R,6R,7R,8S)-2-methyl-10-oxotricyclo[4.4.0.02,8]decane-7-carboxylate is sourced from PubChem (CID 10609055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).