Azonosítás

Chlorogenic Acid

Nincs megadva · C16H18O9

01Azonosítás

Lazychem ID	LC-101372
CAS RN	Nincs megadva
PubChem CID	1794427
Molecular formula	C16H18O9
Molecular weight	354.31 g/mol
IUPAC name	(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
InChIKey	CWVRJTMFETXNAD-JUHZACGLSA-N

02Szerkezet és sztereokémia

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

The parsed structure contains 2 rings, includes aromatic atoms, includes aliphatic carbon, has 4 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres	4
Ring count	2
Secondary amines	0
Tertiary amines	0

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	Nincs megadva

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.