(2R,3R)-bicyclo[2.2.2]octane-2,3-dicarboxylate

C10H12O4-2 — CID 11859533

IUPAC(2R,3R)-bicyclo[2.2.2]octane-2,3-dicarboxylate
SMILESO=C([O-])[C@@H]1C2CCC(CC2)[C@H]1C(=O)[O-]
InChIInChI=1S/C10H14O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h5-8H,1-4H2,(H,11,12)(H,13,14)/p-2/t5?,6?,7-,8-/m1/s1
InChIKeyDOYWWWWTUGGBQS-DWYQZRHDSA-L
MW196.20 g/mol
LogP-1.46
Rot. Bonds2

About (2R,3R)-bicyclo[2.2.2]octane-2,3-dicarboxylate

(2R,3R)-bicyclo[2.2.2]octane-2,3-dicarboxylate (PubChem CID 11859533) has the molecular formula C10H12O4-2 and a molecular weight of 196.20 g/mol. Its IUPAC name is (2R,3R)-bicyclo[2.2.2]octane-2,3-dicarboxylate.

Molecular Properties

Compound Name(2R,3R)-bicyclo[2.2.2]octane-2,3-dicarboxylate
PubChem CID11859533
Molecular FormulaC10H12O4-2
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(2R,3R)-bicyclo[2.2.2]octane-2,3-dicarboxylate
SMILESO=C([O-])[C@@H]1C2CCC(CC2)[C@H]1C(=O)[O-]
InChIInChI=1S/C10H14O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h5-8H,1-4H2,(H,11,12)(H,13,14)/p-2/t5?,6?,7-,8-/m1/s1
InChIKeyDOYWWWWTUGGBQS-DWYQZRHDSA-L
XLogP-1.46
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 5-1.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate
CID 11906386
3-iodobicyclo[2.2.1]heptane-2-carboxylate
CID 162771702
(1R,2R,3R,4S)-3-azaniumylbicyclo[2.2.1]heptane-2-carboxylate
CID 39871103
trisodium;cyclopropanecarboxylate
CID 141381064
(1R,2R,3R,4S)-bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 2054184
3-[bis(prop-2-enyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 73136216
(2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylate
CID 11922542
(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 19564455
sodium;hydride;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 155803776
calcium bis((2R)-bicyclo[2.2.2]octane-2-carboxylate)
CID 140572510
potassium;1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate;cyclobutane;cyclopentane
CID 142046655
(1S,2S,3R,4R)-3-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11906164

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-bicyclo[2.2.2]octane-2,3-dicarboxylate?
The IUPAC name of (2R,3R)-bicyclo[2.2.2]octane-2,3-dicarboxylate (CID 11859533) is (2R,3R)-bicyclo[2.2.2]octane-2,3-dicarboxylate.
What is the SMILES notation for (2R,3R)-bicyclo[2.2.2]octane-2,3-dicarboxylate?
The canonical SMILES for (2R,3R)-bicyclo[2.2.2]octane-2,3-dicarboxylate is O=C([O-])[C@@H]1C2CCC(CC2)[C@H]1C(=O)[O-].
What is the InChIKey of (2R,3R)-bicyclo[2.2.2]octane-2,3-dicarboxylate?
The InChIKey is DOYWWWWTUGGBQS-DWYQZRHDSA-L. The full InChI is InChI=1S/C10H14O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h5-8H,1-4H2,(H,11,12)(H,13,14)/p-2/t5?,6?,7-,8-/m1/s1.
What are the key properties of (2R,3R)-bicyclo[2.2.2]octane-2,3-dicarboxylate?
(2R,3R)-bicyclo[2.2.2]octane-2,3-dicarboxylate has a molecular weight of 196.20 g/mol, XLogP of -1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-bicyclo[2.2.2]octane-2,3-dicarboxylate is sourced from PubChem (CID 11859533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).