Identitet

α,β-Thujone Impurity

CAS 76231-76-0 · C10H16O

01Identitet

Lazychem IDLC-31178
CAS RN76231-76-0
PubChem CID10931629
Molecular formulaC10H16O
Molecular weight152.23 g/mol
IUPAC name(1S,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one
InChIKeyUSMNOWBWPHYOEA-VWHDNNRLSA-N

02Struktur og stereokemi

2D structurePubChem CID 10931629
Two-dimensional chemical structure of α,β-Thujone Impurity, CAS 76231-76-0
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

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

Defined stereocentres2
Ring count2
Secondary amines0
Tertiary amines0
SMILESCC1[C@H]2C[C@]2(CC1=O)C(C)C
InChIIkke angivet

03Stereochemistry

The published structure contains 2 defined and 1 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres2Structure assigned
Unassigned centres1Structure unspecified
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 8Before 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.

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 i Indien

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

05Navne og relationer

API og moderlægemiddel

Thujone

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      06Kilder