Identidad

2-Hydroxyecamsule, exo-

No indicado · C28H36O8S2

01Identidad

Lazychem ID	LC-38128
CAS RN	No indicado
PubChem CID	71587895
Molecular formula	C28H36O8S2
Molecular weight	564.7 g/mol
IUPAC name	[(2R,3E)-3-[[4-[(E)-[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
InChIKey	AUIGUMTVSBTOKZ-DABFLUONSA-N

02Estructura y estereoquímica

Two-dimensional chemical structure of 2-Hydroxyecamsule, exo- — Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 5 rings, includes aromatic atoms, includes aliphatic carbon, has 1 defined stereocentre. These statements are calculated from the published structure string.

Defined stereocentres	1
Ring count	5
Secondary amines	0
Tertiary amines	0

SMILES	CC1(C\2CCC1([C@@H](/C2=C/C3=CC=C(C=C3)/C=C/4\C5CCC(C4=O)(C5(C)C)CS(=O)(=O)O)O)CS(=O)(=O)O)C
InChI	No indicado

03Stereochemistry

The published structure contains 1 defined and 4 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres1Structure assigned

Unassigned centres4Structure unspecified

Assignment statusPartially assignedExact published identity

Tetrahedral upper bound≤ 32Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.