Neochlorogenic acid

01Identità

Lazychem ID	LC-85740
CAS RN	Mhux elenkat
PubChem CID	5280633
Molecular formula	C16H18O9
Molecular weight	354.31 g/mol
IUPAC name	(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
InChIKey	CWVRJTMFETXNAD-NXLLHMKUSA-N

02Struttura u stereokimika

Two-dimensional chemical structure of Neochlorogenic acid — Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

SMILES	C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChI	Mhux elenkat

03Stereochemistry

The published structure contains 4 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres4Structure assigned

Unassigned centres0Structure unspecified

Assignment statusFully assignedExact published identity

Tetrahedral upper bound≤ 16Before symmetry reduction

Published same-connectivity configurations

2 records

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.

CAS not listed

CWVRJTMFETXNAD-NXLLHMKUSA-N

Current configuration

Chlorogenic Acid

CAS not listed

CWVRJTMFETXNAD-JUHZACGLSA-N

4 defined, 0 unassigned centres

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Status fl-Indja

Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.

Neochlorogenic acid

01Identità

02Struttura u stereokimika

03Stereochemistry

Published same-connectivity configurations