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2,4,5-Tris[o-acetyl]-3,6-di[o-benzyl]-1-[o-(3'-oxo-1',5'-dihydro-3.lambda<5>.-2',4',3'-benzodioxaphosphepin-3'-yl]-D-myo-inositol

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

2,4,5-Tris[o-acetyl]-3,6-di[o-benzyl]-1-[o-(3'-oxo-1',5'-dihydro-3.lambda<5>.-2',4',3'-benzodioxaphosphepin-3'-yl]-D-myo-inositol
SpectraBase Compound ID 7JfV7bUEQOK
InChI InChI=1S/C34H37O12P/c1-22(35)43-31-29(39-18-25-12-6-4-7-13-25)33(45-24(3)37)34(46-47(38)41-20-27-16-10-11-17-28(27)21-42-47)30(32(31)44-23(2)36)40-19-26-14-8-5-9-15-26/h4-17,29-34H,18-21H2,1-3H3/t29-,30+,31-,32-,33+,34+/m1/s1
InChIKey SVXGLDZPIFPCDN-VREUDQTFSA-N
Mol Weight 668.6 g/mol
Molecular Formula C34H37O12P
Exact Mass 668.202264 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 5L00dWtZe0L
Name 2,4,5-Tris[o-acetyl]-3,6-di[o-benzyl]-1-[o-(3'-oxo-1',5'-dihydro-3.lambda<5>.-2',4',3'-benzodioxaphosphepin-3'-yl]-D-myo-inositol
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 668.202263617 u
Formula C34H37O12P
InChI InChI=1S/C34H37O12P/c1-22(35)43-31-29(39-18-25-12-6-4-7-13-25)33(45-24(3)37)34(46-47(38)41-20-27-16-10-11-17-28(27)21-42-47)30(32(31)44-23(2)36)40-19-26-14-8-5-9-15-26/h4-17,29-34H,18-21H2,1-3H3/t29-,30+,31-,32-,33+,34+/m1/s1
InChIKey SVXGLDZPIFPCDN-VREUDQTFSA-N
Molecular Weight 668.632 g/mol
SMILES [C@@]1([C@]([C@](OCC2=CC=CC=C2)([C@]([C@@]([C@@]1(OCC1=CC=CC=C1)[H])(OC(=O)C)[H])(OC(=O)C)[H])[H])(OC(=O)C)[H])(OP1(OCC=2C=CC=CC2CO1)=O)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.92148