calcium bis((2R)-bicyclo[2.2.2]octane-2-carboxylate)

C18H26CaO4 — CID 140572510

IUPACcalcium bis((2R)-bicyclo[2.2.2]octane-2-carboxylate)
SMILESO=C([O-])[C@@H]1CC2CCC1CC2.O=C([O-])[C@@H]1CC2CCC1CC2.[Ca+2]
InChIInChI=1S/2C9H14O2.Ca/c2*10-9(11)8-5-6-1-3-7(8)4-2-6;/h2*6-8H,1-5H2,(H,10,11);/q;;+2/p-2/t2*6?,7?,8-;/m11./s1
InChIKeyDCSKIRGWTHEYIH-URIAWATPSA-L
MW346.48 g/mol
LogP0.74
Rot. Bonds2

About calcium bis((2R)-bicyclo[2.2.2]octane-2-carboxylate)

calcium bis((2R)-bicyclo[2.2.2]octane-2-carboxylate) (PubChem CID 140572510) has the molecular formula C18H26CaO4 and a molecular weight of 346.48 g/mol. Its IUPAC name is calcium bis((2R)-bicyclo[2.2.2]octane-2-carboxylate).

Molecular Properties

Compound Namecalcium bis((2R)-bicyclo[2.2.2]octane-2-carboxylate)
PubChem CID140572510
Molecular FormulaC18H26CaO4
Molecular Weight346.48 g/mol
Exact Mass346.15
IUPAC Namecalcium bis((2R)-bicyclo[2.2.2]octane-2-carboxylate)
SMILESO=C([O-])[C@@H]1CC2CCC1CC2.O=C([O-])[C@@H]1CC2CCC1CC2.[Ca+2]
InChIInChI=1S/2C9H14O2.Ca/c2*10-9(11)8-5-6-1-3-7(8)4-2-6;/h2*6-8H,1-5H2,(H,10,11);/q;;+2/p-2/t2*6?,7?,8-;/m11./s1
InChIKeyDCSKIRGWTHEYIH-URIAWATPSA-L
XLogP0.74
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 19564455
methyl bicyclo[2.2.2]octane-2-carboxylate
CID 159345583
1-(2-bicyclo[2.2.2]octanyl)butane-1,3-dione
CID 127006463
N-methylsulfonylbicyclo[2.2.2]octane-2-carboxamide
CID 136544976
(2R,3R)-bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 11859533
bicyclo[2.2.1]heptane-2-carboxylic acid;gold
CID 175291828
bicyclo[2.2.1]heptane-2-carbonyl fluoride
CID 86250124
(1S,2S,4S)-N-[2-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 124716151
(1R,2S,4R)-N-[2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98123961
sodium cis-(1S,2S)-2-fluorocyclopropane-1-carboxylate
CID 67083304
1-(2-bicyclo[2.2.1]heptanyl)-2-chloro-2,2-difluoroethanone
CID 130494478
1-azaspiro[3.3]heptan-1-yl(2-bicyclo[2.2.2]octanyl)methanone
CID 128517846

Frequently Asked Questions

What is the IUPAC name of calcium bis((2R)-bicyclo[2.2.2]octane-2-carboxylate)?
The IUPAC name of calcium bis((2R)-bicyclo[2.2.2]octane-2-carboxylate) (CID 140572510) is calcium bis((2R)-bicyclo[2.2.2]octane-2-carboxylate).
What is the SMILES notation for calcium bis((2R)-bicyclo[2.2.2]octane-2-carboxylate)?
The canonical SMILES for calcium bis((2R)-bicyclo[2.2.2]octane-2-carboxylate) is O=C([O-])[C@@H]1CC2CCC1CC2.O=C([O-])[C@@H]1CC2CCC1CC2.[Ca+2].
What is the InChIKey of calcium bis((2R)-bicyclo[2.2.2]octane-2-carboxylate)?
The InChIKey is DCSKIRGWTHEYIH-URIAWATPSA-L. The full InChI is InChI=1S/2C9H14O2.Ca/c2*10-9(11)8-5-6-1-3-7(8)4-2-6;/h2*6-8H,1-5H2,(H,10,11);/q;;+2/p-2/t2*6?,7?,8-;/m11./s1.
What are the key properties of calcium bis((2R)-bicyclo[2.2.2]octane-2-carboxylate)?
calcium bis((2R)-bicyclo[2.2.2]octane-2-carboxylate) has a molecular weight of 346.48 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((2R)-bicyclo[2.2.2]octane-2-carboxylate) is sourced from PubChem (CID 140572510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).