[(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

C87H92O24Si2 — CID 102596302

IUPAC[(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
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OCC[Si](C)(C)C)[C@H](OC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@H]4OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C87H92O24Si2/c1-86(2,3)113(87(4,5)6)99-54-65-68(111-113)71(107-79(92)59-42-26-14-27-43-59)74(110-82(95)62-48-32-17-33-49-62)85(102-65)98-53-64-67(104-76(89)56-36-20-11-21-37-56)70(106-78(91)58-40-24-13-25-41-58)73(109-81(94)61-46-30-16-31-47-61)84(101-64)97-52-63-66(103-75(88)55-34-18-10-19-35-55)69(105-77(90)57-38-22-12-23-39-57)72(83(100-63)96-50-51-112(7,8)9)108-80(93)60-44-28-15-29-45-60/h10-49,63-74,83-85H,50-54H2,1-9H3/t63-,64-,65-,66+,67+,68+,69+,70+,71+,72-,73-,74-,83-,84-,85+/m1/s1
InChIKeyKOIYHIJPNCBWQO-QUQGWPEZSA-N
MW1577.84 g/mol
LogP13.81
Rot. Bonds26

About [(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

[(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 (PubChem CID 102596302) has the molecular formula C87H92O24Si2 and a molecular weight of 1577.84 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102596302
Molecular FormulaC87H92O24Si2
Molecular Weight1577.84 g/mol
Exact Mass1576.55
IUPAC Name[(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
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OCC[Si](C)(C)C)[C@H](OC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@H]4OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2O1
InChIInChI=1S/C87H92O24Si2/c1-86(2,3)113(87(4,5)6)99-54-65-68(111-113)71(107-79(92)59-42-26-14-27-43-59)74(110-82(95)62-48-32-17-33-49-62)85(102-65)98-53-64-67(104-76(89)56-36-20-11-21-37-56)70(106-78(91)58-40-24-13-25-41-58)73(109-81(94)61-46-30-16-31-47-61)84(101-64)97-52-63-66(103-75(88)55-34-18-10-19-35-55)69(105-77(90)57-38-22-12-23-39-57)72(83(100-63)96-50-51-112(7,8)9)108-80(93)60-44-28-15-29-45-60/h10-49,63-74,83-85H,50-54H2,1-9H3/t63-,64-,65-,66+,67+,68+,69+,70+,71+,72-,73-,74-,83-,84-,85+/m1/s1
InChIKeyKOIYHIJPNCBWQO-QUQGWPEZSA-N
XLogP13.81
TPSA284.24 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001577.84
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(2S,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(bromomethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate
CID 10842313
[(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
CID 102271030
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(3R,4S,5R,6R)-5-benzoyloxy-4,6-bis(2-trimethylsilylethoxy)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 87776568
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl] 4-methoxybenzoate
CID 10746466
[(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
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 101078535
methyl (2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-methoxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2-carboxylate
CID 101013654
[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-5-acetyloxy-3,4-dibenzoyloxy-6-methyloxan-2-yl]oxy-3,5-dibenzoyloxy-6-(2-trimethylsilylethoxy)oxan-2-yl]methyl benzoate
CID 10772324
methyl (2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-methoxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methoxy]oxane-2-carboxylate
CID 101013653
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[8-[tert-butyl(diphenyl)silyl]oxyoctoxy]oxan-2-yl]methyl benzoate
CID 71814070
methyl (2S,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-7-benzoyloxy-2,2-ditert-butyl-6-(4-methoxyphenoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate
CID 102492166

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OCC[Si](C)(C)C)[C@H](OC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@H]4OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2O1.
What is the InChIKey of [(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?
The InChIKey is KOIYHIJPNCBWQO-QUQGWPEZSA-N. The full InChI is InChI=1S/C87H92O24Si2/c1-86(2,3)113(87(4,5)6)99-54-65-68(111-113)71(107-79(92)59-42-26-14-27-43-59)74(110-82(95)62-48-32-17-33-49-62)85(102-65)98-53-64-67(104-76(89)56-36-20-11-21-37-56)70(106-78(91)58-40-24-13-25-41-58)73(109-81(94)61-46-30-16-31-47-61)84(101-64)97-52-63-66(103-75(88)55-34-18-10-19-35-55)69(105-77(90)57-38-22-12-23-39-57)72(83(100-63)96-50-51-112(7,8)9)108-80(93)60-44-28-15-29-45-60/h10-49,63-74,83-85H,50-54H2,1-9H3/t63-,64-,65-,66+,67+,68+,69+,70+,71+,72-,73-,74-,83-,84-,85+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1577.84 g/mol, XLogP of 13.81, 26 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102596302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).