methyl 5,8,8-trimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

C12H18O4 — CID 597176

IUPACmethyl 5,8,8-trimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1CCC2(C)OC(=O)C1C2(C)C
InChIInChI=1S/C12H18O4/c1-11(2)8-7(9(13)15-4)5-6-12(11,3)16-10(8)14/h7-8H,5-6H2,1-4H3
InChIKeyXEKWGTORNSSIRM-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.53
Rot. Bonds1

About methyl 5,8,8-trimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate

methyl 5,8,8-trimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 597176) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 5,8,8-trimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,8,8-trimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID597176
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 5,8,8-trimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1CCC2(C)OC(=O)C1C2(C)C
InChIInChI=1S/C12H18O4/c1-11(2)8-7(9(13)15-4)5-6-12(11,3)16-10(8)14/h7-8H,5-6H2,1-4H3
InChIKeyXEKWGTORNSSIRM-UHFFFAOYSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5,8,8-trimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

methyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate
CID 102120144
methyl 5,5-dicyclopropyl-2-oxooxolane-3-carboxylate
CID 12956254
methyl 5-methoxy-4,4,5-trimethyl-2-oxooxolane-3-carboxylate
CID 10262742
methyl (4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
CID 167093040
methyl (1R,2R,4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
CID 11424356
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl (1S,2R,5S)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 56605003
methyl (4S,4aS,6S,8aR)-1,1,6-trimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxylate
CID 1426622
dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
methyl 6-amino-7,7-dimethylbicyclo[4.1.0]heptane-2-carboxylate
CID 147403708
methyl (3R)-6,6-dimethyl-5-oxothiomorpholine-3-carboxylate
CID 1477501

Frequently Asked Questions

What is the IUPAC name of methyl 5,8,8-trimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 5,8,8-trimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate (CID 597176) is methyl 5,8,8-trimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 5,8,8-trimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 5,8,8-trimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1CCC2(C)OC(=O)C1C2(C)C.
What is the InChIKey of methyl 5,8,8-trimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is XEKWGTORNSSIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-11(2)8-7(9(13)15-4)5-6-12(11,3)16-10(8)14/h7-8H,5-6H2,1-4H3.
What are the key properties of methyl 5,8,8-trimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate?
methyl 5,8,8-trimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,8,8-trimethyl-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 597176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).