methyl (1S,2S,6R,7S)-8-oxotricyclo[5.3.0.02,6]decane-1-carboxylate

C12H16O3 — CID 11127492

IUPACmethyl (1S,2S,6R,7S)-8-oxotricyclo[5.3.0.02,6]decane-1-carboxylate
SMILESCOC(=O)[C@]12CCC(=O)[C@H]1[C@@H]1CCC[C@@H]12
InChIInChI=1S/C12H16O3/c1-15-11(14)12-6-5-9(13)10(12)7-3-2-4-8(7)12/h7-8,10H,2-6H2,1H3/t7-,8+,10-,12+/m1/s1
InChIKeyWDIYAEGOKKQQHP-CCCLYZFWSA-N
MW208.26 g/mol
LogP1.55
Rot. Bonds1

About methyl (1S,2S,6R,7S)-8-oxotricyclo[5.3.0.02,6]decane-1-carboxylate

methyl (1S,2S,6R,7S)-8-oxotricyclo[5.3.0.02,6]decane-1-carboxylate (PubChem CID 11127492) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl (1S,2S,6R,7S)-8-oxotricyclo[5.3.0.02,6]decane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,6R,7S)-8-oxotricyclo[5.3.0.02,6]decane-1-carboxylate
PubChem CID11127492
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl (1S,2S,6R,7S)-8-oxotricyclo[5.3.0.02,6]decane-1-carboxylate
SMILESCOC(=O)[C@]12CCC(=O)[C@H]1[C@@H]1CCC[C@@H]12
InChIInChI=1S/C12H16O3/c1-15-11(14)12-6-5-9(13)10(12)7-3-2-4-8(7)12/h7-8,10H,2-6H2,1H3/t7-,8+,10-,12+/m1/s1
InChIKeyWDIYAEGOKKQQHP-CCCLYZFWSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1R,2R,6S,7R,8S)-8-hydroxy-8-methyltricyclo[5.3.0.02,6]decane-1-carboxylate
CID 102159304
methyl (1S,5S,6S)-6-chloro-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 101134105
methyl 4-oxobicyclo[3.2.0]heptane-1-carboxylate
CID 130037727
dimethyl (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 98556575
dimethyl pentacyclo[6.5.5.02,7.09,13.014,18]octadec-2(7)-ene-4,4-dicarboxylate
CID 100960278
methyl 4-oxobicyclo[3.2.1]octane-1-carboxylate
CID 12729447
dimethyl 2-oxo-1,3,3a,4,5,6-hexahydropentalene-1,6a-dicarboxylate
CID 86185382
methyl (6R)-8-oxotricyclo[4.3.0.02,9]nonane-9-carboxylate
CID 102192950
dimethyl bicyclo[5.1.0]octane-8,8-dicarboxylate
CID 14547848
methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate
CID 11768947
methyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 134975616
dimethyl (1S,2R,3R,4R,5S,9S,10S,13S,14S,18S)-6,15-dioxoheptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 98556560

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,6R,7S)-8-oxotricyclo[5.3.0.02,6]decane-1-carboxylate?
The IUPAC name of methyl (1S,2S,6R,7S)-8-oxotricyclo[5.3.0.02,6]decane-1-carboxylate (CID 11127492) is methyl (1S,2S,6R,7S)-8-oxotricyclo[5.3.0.02,6]decane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,6R,7S)-8-oxotricyclo[5.3.0.02,6]decane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,6R,7S)-8-oxotricyclo[5.3.0.02,6]decane-1-carboxylate is COC(=O)[C@]12CCC(=O)[C@H]1[C@@H]1CCC[C@@H]12.
What is the InChIKey of methyl (1S,2S,6R,7S)-8-oxotricyclo[5.3.0.02,6]decane-1-carboxylate?
The InChIKey is WDIYAEGOKKQQHP-CCCLYZFWSA-N. The full InChI is InChI=1S/C12H16O3/c1-15-11(14)12-6-5-9(13)10(12)7-3-2-4-8(7)12/h7-8,10H,2-6H2,1H3/t7-,8+,10-,12+/m1/s1.
What are the key properties of methyl (1S,2S,6R,7S)-8-oxotricyclo[5.3.0.02,6]decane-1-carboxylate?
methyl (1S,2S,6R,7S)-8-oxotricyclo[5.3.0.02,6]decane-1-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,6R,7S)-8-oxotricyclo[5.3.0.02,6]decane-1-carboxylate is sourced from PubChem (CID 11127492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).