Cis-endo-bicyclo(221heptane-2,3-dicarboxylic acid, disodium salt

General Information

Mainterm	Cis-endo-bicyclo(221heptane-2,3-dicarboxylic acid, disodium salt
CAS Reg.No.(or other ID)	351870-33-2
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	67061189
IUPAC Name	disodium;(1S,2S,3R,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
InChI	InChI=1S/C9H12O4.2Na/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13;;/h4-7H,1-3H2,(H,10,11)(H,12,13);;/q;2*+1/p-2/t4-,5+,6-,7+;;
InChI Key	FXDGCBFGSXNGQD-FAESFXMKSA-L
Canonical SMILES	C1CC2CC1C(C2C(=O)[O-])C(=O)[O-].[Na+].[Na+]
Molecular Formula	C9H10Na2O4
Wikipedia	disodium cis-endo-bicyclo(2.2.1)heptane-2,3-dicarboxylate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	228.155
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Complexity	223.0
CACTVS Substructure Key Fingerprint	A A A D c c B w O D A A A A A A A A A A A A A A A A A A A Y M A A A A w A A A A A A A A A A A A A A A A G g A A A A A A D Q C A g A A A C A A A A A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A E A A A A A A H L y P C O g A A A A A A A A A A A A A Q A A C A A A Q A A C A A A A A = =
Topological Polar Surface Area	80.3
Monoisotopic Mass	228.037
Exact Mass	228.037
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	3

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids
Subclass	Monoterpenoids
Intermediate Tree Nodes	Not available
Direct Parent	Bicyclic monoterpenoids
Alternative Parents	Hydrocarbon derivatives Organic oxides Organic sodium salts Dicarboxylic acids and derivatives Organic cations Carbonyl compounds Carboxylic acids Carboxylic acid salts
Molecular Framework	Aliphatic homopolycyclic compounds
Substituents	Bicyclic monoterpenoid - Dicarboxylic acid or derivatives - Carboxylic acid salt - Organic alkali metal salt - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organooxygen compound - Carbonyl group - Organic cation - Aliphatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

From ClassyFire