[(2R,3S,4S,5R,6S)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate

C90H84F3NO24Si — CID 56647152

IUPAC[(2R,3S,4S,5R,6S)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H](O[C@@H]3[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](O[C@H]4[C@H](OC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)C(O/C(=N/c5ccccc5)C(F)(F)F)O[C@@H]4COC(=O)c4ccccc4)O[C@@H]3COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C90H84F3NO24Si/c1-88(2,3)119(89(4,5)6)105-54-66-69(118-119)72(111-80(99)59-42-24-11-25-43-59)75(114-83(102)62-48-30-14-31-49-62)85(108-66)116-67-64(52-103-76(95)55-34-16-7-17-35-55)106-84(73(112-81(100)60-44-26-12-27-45-60)70(67)109-78(97)57-38-20-9-21-39-57)115-68-65(53-104-77(96)56-36-18-8-19-37-56)107-86(117-87(90(91,92)93)94-63-50-32-15-33-51-63)74(113-82(101)61-46-28-13-29-47-61)71(68)110-79(98)58-40-22-10-23-41-58/h7-51,64-75,84-86H,52-54H2,1-6H3/b94-87+/t64-,65-,66-,67+,68-,69+,70+,71+,72+,73-,74-,75-,84+,85-,86?/m1/s1
InChIKeyNYUPGKXDPMRKSQ-DRJAHWLQSA-N
MW1648.72 g/mol
LogP14.77
Rot. Bonds24

About [(2R,3S,4S,5R,6S)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 56647152) has the molecular formula C90H84F3NO24Si and a molecular weight of 1648.72 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate
PubChem CID56647152
Molecular FormulaC90H84F3NO24Si
Molecular Weight1648.72 g/mol
Exact Mass1647.51
IUPAC Name[(2R,3S,4S,5R,6S)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H](O[C@@H]3[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](O[C@H]4[C@H](OC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)C(O/C(=N/c5ccccc5)C(F)(F)F)O[C@@H]4COC(=O)c4ccccc4)O[C@@H]3COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C90H84F3NO24Si/c1-88(2,3)119(89(4,5)6)105-54-66-69(118-119)72(111-80(99)59-42-24-11-25-43-59)75(114-83(102)62-48-30-14-31-49-62)85(108-66)116-67-64(52-103-76(95)55-34-16-7-17-35-55)106-84(73(112-81(100)60-44-26-12-27-45-60)70(67)109-78(97)57-38-20-9-21-39-57)115-68-65(53-104-77(96)56-36-18-8-19-37-56)107-86(117-87(90(91,92)93)94-63-50-32-15-33-51-63)74(113-82(101)61-46-28-13-29-47-61)71(68)110-79(98)58-40-22-10-23-41-58/h7-51,64-75,84-86H,52-54H2,1-6H3/b94-87+/t64-,65-,66-,67+,68-,69+,70+,71+,72+,73-,74-,75-,84+,85-,86?/m1/s1
InChIKeyNYUPGKXDPMRKSQ-DRJAHWLQSA-N
XLogP14.77
TPSA296.60 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001648.72
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate
CID 56647477
[(2R,3S,4S,5R,6R)-2-[[(4aR,6S,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 102596302
[(2R,3R,4S,5R,6S)-4,5,6-tribenzoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 87439957
[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-6-[(E,2S,3R)-2-azido-3-benzoyloxyoctadec-4-enoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate
CID 56647055
[4,5-dibenzoyloxy-3-methyl-6-[4,5,6-tribenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 118963626
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2S,3R,6S)-3-[[(4aS,6R,8aR)-7,8-dibenzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methyloxan-2-yl]methyl benzoate
CID 89003210
[6-[[(3aS,5S,6S)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 59701745
[(2R,3R,4S,5R,6R)-3-[[(2R,4aR,6S,7R,8R,8aR)-7-benzoyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4,5-dibenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11228285

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate (CID 56647152) is [(2R,3S,4S,5R,6S)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H](O[C@@H]3[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H](O[C@H]4[C@H](OC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)C(O/C(=N/c5ccccc5)C(F)(F)F)O[C@@H]4COC(=O)c4ccccc4)O[C@@H]3COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2O1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate?
The InChIKey is NYUPGKXDPMRKSQ-DRJAHWLQSA-N. The full InChI is InChI=1S/C90H84F3NO24Si/c1-88(2,3)119(89(4,5)6)105-54-66-69(118-119)72(111-80(99)59-42-24-11-25-43-59)75(114-83(102)62-48-30-14-31-49-62)85(108-66)116-67-64(52-103-76(95)55-34-16-7-17-35-55)106-84(73(112-81(100)60-44-26-12-27-45-60)70(67)109-78(97)57-38-20-9-21-39-57)115-68-65(53-104-77(96)56-36-18-8-19-37-56)107-86(117-87(90(91,92)93)94-63-50-32-15-33-51-63)74(113-82(101)61-46-28-13-29-47-61)71(68)110-79(98)58-40-22-10-23-41-58/h7-51,64-75,84-86H,52-54H2,1-6H3/b94-87+/t64-,65-,66-,67+,68-,69+,70+,71+,72+,73-,74-,75-,84+,85-,86?/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6S)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1648.72 g/mol, XLogP of 14.77, 24 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3-[[(4aR,6R,7R,8R,8aS)-7,8-dibenzoyloxy-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 56647152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).