Identiteit

Atractylon

Niet vermeld · C15H20O

01Identiteit

Lazychem IDLC-89748
CAS RNNiet vermeld
PubChem CID3080635
Molecular formulaC15H20O
Molecular weight216.32 g/mol
IUPAC name(4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran
InChIKeyTYPSVDGIQAOBAD-DZGCQCFKSA-N

02Structuur en stereochemie

2D structurePubChem CID 3080635
Two-dimensional chemical structure of Atractylon
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon, has 2 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres2
Ring count3
Secondary amines0
Tertiary amines0
SMILESCC1=COC2=C1C[C@H]3C(=C)CCC[C@@]3(C2)C
InChINiet vermeld

03Stereochemistry

The published structure contains 2 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres2Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 4Before 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.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

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 in India

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

05Namen en relaties

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      06Bronnen