[(6R,8aS)-6-[(2S,3R)-3-[(2S,3S)-3-[[(6R,8aR)-6-(5-azidopentoxy)-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

C87H91N3O25 — CID 90168296

IUPAC[(6R,8aS)-6-[(2S,3R)-3-[(2S,3S)-3-[[(6R,8aR)-6-(5-azidopentoxy)-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
SMILESC[C@@H]1OC(c2ccccc2)OCC1O[C@@H](OC[C@H](OC(=O)c1ccccc1)[C@H](OC1C(OC(=O)c2ccccc2)[C@H](OCCCCCN=[N+]=[N-])OC2COC(c3ccccc3)O[C@H]21)OC1COC(c2ccccc2)O[C@H]1C)[C@H](CO[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(O)C1OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C87H91N3O25/c1-54-64(48-97-80(103-54)60-38-20-7-21-39-60)107-84(68(105-76(92)56-30-12-3-13-31-56)52-102-86-73(111-78(94)58-34-16-5-17-35-58)70(91)71-66(109-86)50-99-82(113-71)62-42-24-9-25-43-62)101-53-69(106-77(93)57-32-14-4-15-33-57)85(108-65-49-98-81(104-55(65)2)61-40-22-8-23-41-61)115-74-72-67(51-100-83(114-72)63-44-26-10-27-45-63)110-87(96-47-29-11-28-46-89-90-88)75(74)112-79(95)59-36-18-6-19-37-59/h3-10,12-27,30-45,54-55,64-75,80-87,91H,11,28-29,46-53H2,1-2H3/t54-,55-,64?,65?,66?,67?,68-,69-,70?,71+,72+,73?,74?,75?,80?,81?,82?,83?,84+,85-,86+,87+/m0/s1
InChIKeyFTWUIXCEBFIYOJ-HHTSOAAWSA-N
MW1578.68 g/mol
LogP12.53
Rot. Bonds33

About [(6R,8aS)-6-[(2S,3R)-3-[(2S,3S)-3-[[(6R,8aR)-6-(5-azidopentoxy)-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

[(6R,8aS)-6-[(2S,3R)-3-[(2S,3S)-3-[[(6R,8aR)-6-(5-azidopentoxy)-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 90168296) has the molecular formula C87H91N3O25 and a molecular weight of 1578.68 g/mol. Its IUPAC name is [(6R,8aS)-6-[(2S,3R)-3-[(2S,3S)-3-[[(6R,8aR)-6-(5-azidopentoxy)-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

Compound Name[(6R,8aS)-6-[(2S,3R)-3-[(2S,3S)-3-[[(6R,8aR)-6-(5-azidopentoxy)-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
PubChem CID90168296
Molecular FormulaC87H91N3O25
Molecular Weight1578.68 g/mol
Exact Mass1577.59
IUPAC Name[(6R,8aS)-6-[(2S,3R)-3-[(2S,3S)-3-[[(6R,8aR)-6-(5-azidopentoxy)-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
SMILESC[C@@H]1OC(c2ccccc2)OCC1O[C@@H](OC[C@H](OC(=O)c1ccccc1)[C@H](OC1C(OC(=O)c2ccccc2)[C@H](OCCCCCN=[N+]=[N-])OC2COC(c3ccccc3)O[C@H]21)OC1COC(c2ccccc2)O[C@H]1C)[C@H](CO[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(O)C1OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C87H91N3O25/c1-54-64(48-97-80(103-54)60-38-20-7-21-39-60)107-84(68(105-76(92)56-30-12-3-13-31-56)52-102-86-73(111-78(94)58-34-16-5-17-35-58)70(91)71-66(109-86)50-99-82(113-71)62-42-24-9-25-43-62)101-53-69(106-77(93)57-32-14-4-15-33-57)85(108-65-49-98-81(104-55(65)2)61-40-22-8-23-41-61)115-74-72-67(51-100-83(114-72)63-44-26-10-27-45-63)110-87(96-47-29-11-28-46-89-90-88)75(74)112-79(95)59-36-18-6-19-37-59/h3-10,12-27,30-45,54-55,64-75,80-87,91H,11,28-29,46-53H2,1-2H3/t54-,55-,64?,65?,66?,67?,68-,69-,70?,71+,72+,73?,74?,75?,80?,81?,82?,83?,84+,85-,86+,87+/m0/s1
InChIKeyFTWUIXCEBFIYOJ-HHTSOAAWSA-N
XLogP12.53
TPSA321.87 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds33
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001578.68
LogP ≤ 512.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [(6R,8aS)-6-[(2S,3R)-3-[(2S,3S)-3-[[(6R,8aR)-6-(5-azidopentoxy)-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate with MolForge

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Related Compounds

(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 90167779
(6R,7S,8aS)-6-[[(6R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 90168246
[(2R,4S,5R)-2-[(2R,4S,5R)-2-[[(6S,8S,8aR)-6-[(2R,4S,5S)-2-[(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-7-butoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibutoxy-6-ethyloxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate
CID 163817071
[(2R,4aR,6S,7R,8S,8aS)-6-[[(2R,4aR,6R,7R,8S,8aR)-7-benzoyloxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 177446296
[(4aR,7R,8S,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 23394493
[(2S,4aS,6R,7S,8R,8aR)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 10623920
[(2R,4aS,6R,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 126968460
[(2S,4R,5S)-2-[[6-[5-[[6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-benzoyloxy-2-[(2R)-butan-2-yl]oxolan-3-yl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[(2R)-butan-2-yl]-4-methyloxolan-3-yl] benzoate
CID 159949678
[(4aR,6R,7R,8S,8aS)-8-(2-chloroacetyl)oxy-6-(9-methoxy-9-oxononoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 22813380
[(4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-[(2S,3R)-3-benzoyloxy-2-(hexadecanoylamino)octadecoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 56607609
[6-[6-(2-azidoethoxy)-5-benzoyloxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 160614216
[(6S,8aS)-7-benzoyloxy-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 174139244

Frequently Asked Questions

What is the IUPAC name of [(6R,8aS)-6-[(2S,3R)-3-[(2S,3S)-3-[[(6R,8aR)-6-(5-azidopentoxy)-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The IUPAC name of [(6R,8aS)-6-[(2S,3R)-3-[(2S,3S)-3-[[(6R,8aR)-6-(5-azidopentoxy)-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 90168296) is [(6R,8aS)-6-[(2S,3R)-3-[(2S,3S)-3-[[(6R,8aR)-6-(5-azidopentoxy)-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.
What is the SMILES notation for [(6R,8aS)-6-[(2S,3R)-3-[(2S,3S)-3-[[(6R,8aR)-6-(5-azidopentoxy)-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The canonical SMILES for [(6R,8aS)-6-[(2S,3R)-3-[(2S,3S)-3-[[(6R,8aR)-6-(5-azidopentoxy)-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is C[C@@H]1OC(c2ccccc2)OCC1O[C@@H](OC[C@H](OC(=O)c1ccccc1)[C@H](OC1C(OC(=O)c2ccccc2)[C@H](OCCCCCN=[N+]=[N-])OC2COC(c3ccccc3)O[C@H]21)OC1COC(c2ccccc2)O[C@H]1C)[C@H](CO[C@@H]1OC2COC(c3ccccc3)O[C@H]2C(O)C1OC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [(6R,8aS)-6-[(2S,3R)-3-[(2S,3S)-3-[[(6R,8aR)-6-(5-azidopentoxy)-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The InChIKey is FTWUIXCEBFIYOJ-HHTSOAAWSA-N. The full InChI is InChI=1S/C87H91N3O25/c1-54-64(48-97-80(103-54)60-38-20-7-21-39-60)107-84(68(105-76(92)56-30-12-3-13-31-56)52-102-86-73(111-78(94)58-34-16-5-17-35-58)70(91)71-66(109-86)50-99-82(113-71)62-42-24-9-25-43-62)101-53-69(106-77(93)57-32-14-4-15-33-57)85(108-65-49-98-81(104-55(65)2)61-40-22-8-23-41-61)115-74-72-67(51-100-83(114-72)63-44-26-10-27-45-63)110-87(96-47-29-11-28-46-89-90-88)75(74)112-79(95)59-36-18-6-19-37-59/h3-10,12-27,30-45,54-55,64-75,80-87,91H,11,28-29,46-53H2,1-2H3/t54-,55-,64?,65?,66?,67?,68-,69-,70?,71+,72+,73?,74?,75?,80?,81?,82?,83?,84+,85-,86+,87+/m0/s1.
What are the key properties of [(6R,8aS)-6-[(2S,3R)-3-[(2S,3S)-3-[[(6R,8aR)-6-(5-azidopentoxy)-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
[(6R,8aS)-6-[(2S,3R)-3-[(2S,3S)-3-[[(6R,8aR)-6-(5-azidopentoxy)-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 1578.68 g/mol, XLogP of 12.53, 33 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8aS)-6-[(2S,3R)-3-[(2S,3S)-3-[[(6R,8aR)-6-(5-azidopentoxy)-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-2-benzoyloxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propoxy]-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 90168296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).