2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C10H14O5 — CID 2544

IUPAC2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESCC1(C(=O)O)C2CCC(O2)C1(C)C(=O)O
InChIInChI=1S/C10H14O5/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyNMTNUQBORQILRK-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.73
Rot. Bonds2

About 2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 2544) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID2544
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESCC1(C(=O)O)C2CCC(O2)C1(C)C(=O)O
InChIInChI=1S/C10H14O5/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyNMTNUQBORQILRK-UHFFFAOYSA-N
XLogP0.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 168842
Cantharidin
CID 5944
Endothal disodium salt
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Endothal dipotassium salt
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Palasonin
CID 198727
rel-(1R,2S,3R,4S)-2,3-Dimethyl-7-oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid
CID 121475
3,6-endo-Oxohexahydrophthalic acid
CID 3225
Hexahydro-3a,7a-dimethyl-4,7-epoxyisobenzofuran-1,3-dione
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Disodium endothal
CID 8519
7-Oxabicyclo(2.2.1)heptane-2,3-dicarboxylic acid, (endo,exo)-
CID 166776
(3aR,7aS)-3a,7a-dimethylhexahydro-4,7-epoxy-2-benzofuran-1,3-dione
CID 6708701
7-[3-(Hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 23325546

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of 2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 2544) is 2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for 2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for 2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid is CC1(C(=O)O)C2CCC(O2)C1(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is NMTNUQBORQILRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 214.22 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 2544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).