[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate

C85H87NO18 — CID 101081144

IUPAC[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
SMILESCO[C@H]1O[C@H](CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H](OC(C)=O)[C@H]2N2C(=O)c3ccccc3C2=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C85H87NO18/c1-58(87)100-76-72(86-81(88)67-45-27-28-46-68(67)82(86)89)83(99-57-71-74(94-50-62-35-17-6-18-36-62)77(95-51-63-37-19-7-20-38-63)79(84(90-2)102-71)97-53-65-41-23-9-24-42-65)101-70(56-92-48-60-31-13-4-14-32-60)75(76)104-85-80(98-54-66-43-25-10-26-44-66)78(96-52-64-39-21-8-22-40-64)73(93-49-61-33-15-5-16-34-61)69(103-85)55-91-47-59-29-11-3-12-30-59/h3-46,69-80,83-85H,47-57H2,1-2H3/t69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79-,80-,83-,84+,85-/m1/s1
InChIKeyNUVLPOHWXJTVGV-PYNKDREFSA-N
MW1410.62 g/mol
LogP12.75
Rot. Bonds34

About [(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate

[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate (PubChem CID 101081144) has the molecular formula C85H87NO18 and a molecular weight of 1410.62 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
PubChem CID101081144
Molecular FormulaC85H87NO18
Molecular Weight1410.62 g/mol
Exact Mass1409.59
IUPAC Name[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
SMILESCO[C@H]1O[C@H](CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H](OC(C)=O)[C@H]2N2C(=O)c3ccccc3C2=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C85H87NO18/c1-58(87)100-76-72(86-81(88)67-45-27-28-46-68(67)82(86)89)83(99-57-71-74(94-50-62-35-17-6-18-36-62)77(95-51-63-37-19-7-20-38-63)79(84(90-2)102-71)97-53-65-41-23-9-24-42-65)101-70(56-92-48-60-31-13-4-14-32-60)75(76)104-85-80(98-54-66-43-25-10-26-44-66)78(96-52-64-39-21-8-22-40-64)73(93-49-61-33-15-5-16-34-61)69(103-85)55-91-47-59-29-11-3-12-30-59/h3-46,69-80,83-85H,47-57H2,1-2H3/t69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79-,80-,83-,84+,85-/m1/s1
InChIKeyNUVLPOHWXJTVGV-PYNKDREFSA-N
XLogP12.75
TPSA192.90 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001410.62
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate with MolForge

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Related Compounds

[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 14332252
[(2S,3R,4S,5R,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 10605858
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5S,6R)-2,3,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 10964106
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-6-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 25193340
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 10605612
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11029643
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 10819280
[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 14524054
[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 11651107
[5-acetyloxy-6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 172642764
[(2R,3S,4R,5R,6R)-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
CID 102502552

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate (CID 101081144) is [(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate is CO[C@H]1O[C@H](CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H](OC(C)=O)[C@H]2N2C(=O)c3ccccc3C2=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate?
The InChIKey is NUVLPOHWXJTVGV-PYNKDREFSA-N. The full InChI is InChI=1S/C85H87NO18/c1-58(87)100-76-72(86-81(88)67-45-27-28-46-68(67)82(86)89)83(99-57-71-74(94-50-62-35-17-6-18-36-62)77(95-51-63-37-19-7-20-38-63)79(84(90-2)102-71)97-53-65-41-23-9-24-42-65)101-70(56-92-48-60-31-13-4-14-32-60)75(76)104-85-80(98-54-66-43-25-10-26-44-66)78(96-52-64-39-21-8-22-40-64)73(93-49-61-33-15-5-16-34-61)69(103-85)55-91-47-59-29-11-3-12-30-59/h3-46,69-80,83-85H,47-57H2,1-2H3/t69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79-,80-,83-,84+,85-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate?
[(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate has a molecular weight of 1410.62 g/mol, XLogP of 12.75, 34 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-3-(1,3-dioxoisoindol-2-yl)-2-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate is sourced from PubChem (CID 101081144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).