Chemical identity

Ibuprofen Sorbital Ester (Mixture of Diastereomers)

CAS not listed · C19H30O7

01Identity

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

Lazychem IDLC-16925
PubChem CID169442365
NameIbuprofen Sorbital Ester (Mixture of Diastereomers)
CAS RNNot listed
Molecular formulaC19H30O7
Molecular weight370.44 g/mol
IUPAC name(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl 2-(4-isobutylphenyl)propanoate
InChIKeyDJEOTRDJLXWKOJ-KEZNRFRXSA-N

02Structure identifiers

2D structurePubChem CID 169442365
2D structure: Ibuprofen Sorbital Ester (Mixture of Diastereomers)
Structure of Ibuprofen Sorbital Ester (Mixture of Diastereomers). LazyChem record. Source identity: PubChem CID 169442365. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC19H30O7
InChIKeyDJEOTRDJLXWKOJ-KEZNRFRXSA-N
Ring count1
Defined stereocentres4
Unassigned stereocentres1
SMILESCC(C)CC1=CC=C(C=C1)C(C)C(=O)OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O
InChIInChI=1S/C19H30O7/c1-11(2)8-13-4-6-14(7-5-13)12(3)19(25)26-10-16(22)18(24)17(23)15(21)9-20/h4-7,11-12,15-18,20-24H,8-10H2,1-3H3/t12?,15-,16+,17+,18+/m0/s1

03Stereochemistry

The published structure contains 4 defined and 1 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres42D structure
Unassigned stereocentres12D structure
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 32Before 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 / RCSNOT FOUND IN REVIEWED ENTRIESNo CAS number is available for an exact comparison. Generic and analogue entries were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESNo CAS number is available for an exact comparison. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Ibuprofen

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