dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

C12H18O5 — CID 5081715

IUPACdimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2(C)CCC1(C)O2
InChIInChI=1S/C12H18O5/c1-11-5-6-12(2,17-11)8(10(14)16-4)7(11)9(13)15-3/h7-8H,5-6H2,1-4H3
InChIKeyFYGSSKOOZNCILG-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.91
Rot. Bonds2

About dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 5081715) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID5081715
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namedimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2(C)CCC1(C)O2
InChIInChI=1S/C12H18O5/c1-11-5-6-12(2,17-11)8(10(14)16-4)7(11)9(13)15-3/h7-8H,5-6H2,1-4H3
InChIKeyFYGSSKOOZNCILG-UHFFFAOYSA-N
XLogP0.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-hydroxy-2,2-dimethylcyclopentane-1-carboxylate
CID 170070981
methyl 3-bromo-2,2-dimethylcyclopropane-1-carboxylate
CID 549186
3-(hydroxymethyl)-1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 102160631
cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
CID 129362753
cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13041474
methyl (1R,5S,6R)-1-methylspiro[2,3-diazabicyclo[3.1.0]hex-2-ene-4,1'-cyclopropane]-6-carboxylate
CID 15759617
trans-methyl (1R,3R)-3-[(1S,2S)-1,2-dihydroxy-2-[(1R,3R)-3-methoxycarbonyl-2,2-dimethylcyclopropyl]ethyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10957988
dimethyl 1-methoxy-4-methylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 142765234
methyl (8S,9R)-8-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 163458835
cis-methyl (1S,3R)-3-amino-2,2,3-trimethylcyclopentane-1-carboxylate
CID 10986985
cis-methyl (1S,2S)-2-fluoro-2-(1-methylcyclopropyl)cyclopropane-1-carboxylate
CID 11298222
dimethyl (1R,2R,3S,4S)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11876864

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 5081715) is dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)C1C(C(=O)OC)C2(C)CCC1(C)O2.
What is the InChIKey of dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is FYGSSKOOZNCILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-11-5-6-12(2,17-11)8(10(14)16-4)7(11)9(13)15-3/h7-8H,5-6H2,1-4H3.
What are the key properties of dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 242.27 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 5081715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).