methyl 2-oxabicyclo[2.2.2]octane-5-carboxylate;2-oxabicyclo[2.2.2]octane-5-carboxylic acid

C17H26O6 — CID 158992640

IUPACmethyl 2-oxabicyclo[2.2.2]octane-5-carboxylate;2-oxabicyclo[2.2.2]octane-5-carboxylic acid
SMILESCOC(=O)C1CC2CCC1CO2.O=C(O)C1CC2CCC1CO2
InChIInChI=1S/C9H14O3.C8H12O3/c1-11-9(10)8-4-7-3-2-6(8)5-12-7;9-8(10)7-3-6-2-1-5(7)4-11-6/h6-8H,2-5H2,1H3;5-7H,1-4H2,(H,9,10)
InChIKeyJQIVCXXKWMYRHI-UHFFFAOYSA-N
MW326.39 g/mol
LogP1.86
Rot. Bonds2

About methyl 2-oxabicyclo[2.2.2]octane-5-carboxylate;2-oxabicyclo[2.2.2]octane-5-carboxylic acid

methyl 2-oxabicyclo[2.2.2]octane-5-carboxylate;2-oxabicyclo[2.2.2]octane-5-carboxylic acid (PubChem CID 158992640) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is methyl 2-oxabicyclo[2.2.2]octane-5-carboxylate;2-oxabicyclo[2.2.2]octane-5-carboxylic acid.

Molecular Properties

Compound Namemethyl 2-oxabicyclo[2.2.2]octane-5-carboxylate;2-oxabicyclo[2.2.2]octane-5-carboxylic acid
PubChem CID158992640
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Namemethyl 2-oxabicyclo[2.2.2]octane-5-carboxylate;2-oxabicyclo[2.2.2]octane-5-carboxylic acid
SMILESCOC(=O)C1CC2CCC1CO2.O=C(O)C1CC2CCC1CO2
InChIInChI=1S/C9H14O3.C8H12O3/c1-11-9(10)8-4-7-3-2-6(8)5-12-7;9-8(10)7-3-6-2-1-5(7)4-11-6/h6-8H,2-5H2,1H3;5-7H,1-4H2,(H,9,10)
InChIKeyJQIVCXXKWMYRHI-UHFFFAOYSA-N
XLogP1.86
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-oxabicyclo[2.2.2]octane-5-carboxylate;2-oxabicyclo[2.2.2]octane-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983998
methyl bicyclo[2.2.2]octane-2-carboxylate
CID 159345583
2-methoxycarbonyl-4-methylcyclohexane-1-carboxylic acid
CID 58841229
(1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 138633499
methyl 4-methylbicyclo[3.3.2]decane-2-carboxylate
CID 143331432
(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
CID 10856936
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196
2-methoxycarbonylbicyclo[2.2.1]heptane-7-carboxylic acid
CID 564809
3-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
CID 23208873

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxabicyclo[2.2.2]octane-5-carboxylate;2-oxabicyclo[2.2.2]octane-5-carboxylic acid?
The IUPAC name of methyl 2-oxabicyclo[2.2.2]octane-5-carboxylate;2-oxabicyclo[2.2.2]octane-5-carboxylic acid (CID 158992640) is methyl 2-oxabicyclo[2.2.2]octane-5-carboxylate;2-oxabicyclo[2.2.2]octane-5-carboxylic acid.
What is the SMILES notation for methyl 2-oxabicyclo[2.2.2]octane-5-carboxylate;2-oxabicyclo[2.2.2]octane-5-carboxylic acid?
The canonical SMILES for methyl 2-oxabicyclo[2.2.2]octane-5-carboxylate;2-oxabicyclo[2.2.2]octane-5-carboxylic acid is COC(=O)C1CC2CCC1CO2.O=C(O)C1CC2CCC1CO2.
What is the InChIKey of methyl 2-oxabicyclo[2.2.2]octane-5-carboxylate;2-oxabicyclo[2.2.2]octane-5-carboxylic acid?
The InChIKey is JQIVCXXKWMYRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3.C8H12O3/c1-11-9(10)8-4-7-3-2-6(8)5-12-7;9-8(10)7-3-6-2-1-5(7)4-11-6/h6-8H,2-5H2,1H3;5-7H,1-4H2,(H,9,10).
What are the key properties of methyl 2-oxabicyclo[2.2.2]octane-5-carboxylate;2-oxabicyclo[2.2.2]octane-5-carboxylic acid?
methyl 2-oxabicyclo[2.2.2]octane-5-carboxylate;2-oxabicyclo[2.2.2]octane-5-carboxylic acid has a molecular weight of 326.39 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxabicyclo[2.2.2]octane-5-carboxylate;2-oxabicyclo[2.2.2]octane-5-carboxylic acid is sourced from PubChem (CID 158992640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).