Chemical identity

(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-3,7-dimethyl-8-[2-[(2R)-tetrahydro-4,6-dioxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl 2,2-Dimethylbutanoate

CAS 1426939-44-7 · C25H36O5

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-00117
PubChem CID163490143
Name(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-3,7-dimethyl-8-[2-[(2R)-tetrahydro-4,6-dioxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl 2,2-Dimethylbutanoate
CAS RN1426939-44-7
Molecular formulaC25H36O5
Molecular weight416.55 g/mol
IUPAC name[(1S,3R,7S,8S,8aR)-8-[2-[(2R)-4,6-dioxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
InChIKeyCLXCPFFIPHNUED-ZROCIVKTSA-N

02Structure identifiers

2D structurePubChem CID 163490143
Two-dimensional chemical structure of (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-3,7-dimethyl-8-[2-[(2R)-tetrahydro-4,6-dioxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl 2,2-Dimethylbutanoate, CAS 1426939-44-7
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 rings, includes aliphatic carbon, has 6 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres6
Unassigned stereocentres0
Ring count3
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3CC(=O)CC(=O)O3)C
InChINot listed
Formula from structureC25H36O5
Molecular weight from structure416.55 g/mol

03Stereochemistry

The published structure contains 6 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres6Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 64Before 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.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 1426939-44-7 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1426939-44-7 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Simvastatin

View API and impurity family

Other names

No synonyms are listed.

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources