Chemical identity

1,6:3,4-Bis-[O-(2,3-dimethoxybutane-2,3-diyl)]-2-O-trifluoromethanesulphonyl-5-O-benzolyl-myo-inosito

CAS 1068089-34-8 · C26H35F3O13S

01Identity

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

Lazychem IDLC-01465
PubChem CID71313945
Name1,6:3,4-Bis-[O-(2,3-dimethoxybutane-2,3-diyl)]-2-O-trifluoromethanesulphonyl-5-O-benzolyl-myo-inosito
CAS RN1068089-34-8
Molecular formulaC26H35F3O13S
Molecular weight644.61 g/mol
IUPAC name1,6:3,4-Bis-[O-(2,3-dimethoxybutane-2,3-diyl)]-2-O-trifluoromethanesulphonyl-5-O-benzolyl-myo-inositol
InChIKeyJKOKAMIFWNDNGM-BCWGWRPQSA-N

02Structure identifiers

2D structurePubChem CID 71313945
Two-dimensional chemical structure of 1,6:3,4-Bis-[O-(2,3-dimethoxybutane-2,3-diyl)]-2-O-trifluoromethanesulphonyl-5-O-benzolyl-myo-inosito, CAS 1068089-34-8
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 rings, includes aromatic atoms, includes aliphatic carbon, has 8 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres8
Unassigned stereocentres2
Ring count4
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESC[C@]1([C@@](O[C@H]2[C@H](O1)C([C@H]3[C@H](C2OS(=O)(=O)C(F)(F)F)O[C@@]([C@](O3)(C)OC)(C)OC)OC(=O)C4=CC=CC=C4)(C)OC)OC
InChINot listed
Formula from structureC26H35F3O13S
Molecular weight from structure644.61 g/mol

03Stereochemistry

The published structure contains 8 defined and 2 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres8Structure assigned
Unassigned centres2Structure unspecified
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 1,024Before 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 1068089-34-8 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1068089-34-8 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

Myo inositol

View associated product family

Other names

  • [(1S, 3R, 5R, 6R, 8R, 10S, 12S, 13S)-5, 6, 12, 13-tetramethoxy-5, 6, 12, 13-tetramethyl-9-(trifluoromethylsulfonyloxy)-4, 7, 11, 14-tetraoxatricyclo[8.4.0.03, 8]tetradecan-2-yl] benzoate

Related records from the same parent family

No related records are linked by parent name.

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