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2-{(S)-1-[(3ar,8ar)-2,2-Dimethyl-6-oxo-4,4,8,8-tetraphenylperhydro-6.lamda.5-phosphepino[4,5-D][1,3]dioxol-6-yl]-1-(4-phenylphenyl)methyl}malonic acid dimethyl ester

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

2-{(S)-1-[(3ar,8ar)-2,2-Dimethyl-6-oxo-4,4,8,8-tetraphenylperhydro-6.lamda.5-phosphepino[4,5-D][1,3]dioxol-6-yl]-1-(4-phenylphenyl)methyl}malonic acid dimethyl ester
SpectraBase Compound ID 4TZ6E3i34vL
InChI InChI=1S/C49H45O9P/c1-47(2)55-43-44(56-47)49(39-26-16-8-17-27-39,40-28-18-9-19-29-40)58-59(52,57-48(43,37-22-12-6-13-23-37)38-24-14-7-15-25-38)42(41(45(50)53-3)46(51)54-4)36-32-30-35(31-33-36)34-20-10-5-11-21-34/h5-33,41-44H,1-4H3/t42-,43+,44+/m0/s1
InChIKey CFRZKPVRWWVXIQ-HHWNUHTHSA-N
Mol Weight 808.9 g/mol
Molecular Formula C49H45O9P
Exact Mass 808.28012 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 86NwQv3WlFy
Name 2-{(S)-1-[(3ar,8ar)-2,2-Dimethyl-6-oxo-4,4,8,8-tetraphenylperhydro-6.lamda.5-phosphepino[4,5-D][1,3]dioxol-6-yl]-1-(4-phenylphenyl)methyl}malonic acid dimethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 808.280120018 u
Formula C49H45O9P
InChI InChI=1S/C49H45O9P/c1-47(2)55-43-44(56-47)49(39-26-16-8-17-27-39,40-28-18-9-19-29-40)58-59(52,57-48(43,37-22-12-6-13-23-37)38-24-14-7-15-25-38)42(41(45(50)53-3)46(51)54-4)36-32-30-35(31-33-36)34-20-10-5-11-21-34/h5-33,41-44H,1-4H3/t42-,43+,44+/m0/s1
InChIKey CFRZKPVRWWVXIQ-HHWNUHTHSA-N
Molecular Weight 808.864 g/mol
SMILES C1(OP(OC([C@@]2(OC(O[C@@]12[H])(C)C)[H])(C1=CC=CC=C1)C1=CC=CC=C1)([C@](C(C(=O)OC)C(=O)OC)(C1=CC=C(C=C1)C1=CC=CC=C1)[H])=O)(C1=CC=CC=C1)C1=CC=CC=C1