[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] benzoate

C91H88O19 — CID 102045949

IUPAC[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] benzoate
SMILESC#CCO[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](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C91H88O19/c1-2-53-97-90-85(109-88(94)73-51-31-12-32-52-73)82(108-87(93)72-49-29-11-30-50-72)79(107-86(92)71-47-27-10-28-48-71)76(105-90)63-103-89-83(101-59-69-43-23-8-24-44-69)81(100-58-68-41-21-7-22-42-68)78(75(104-89)62-96-55-65-35-15-4-16-36-65)110-91-84(102-60-70-45-25-9-26-46-70)80(99-57-67-39-19-6-20-40-67)77(98-56-66-37-17-5-18-38-66)74(106-91)61-95-54-64-33-13-3-14-34-64/h1,3-52,74-85,89-91H,53-63H2/t74-,75-,76-,77+,78-,79-,80+,81+,82+,83-,84-,85+,89+,90+,91+/m1/s1
InChIKeyKXVJQWVZOSWVKB-YZMDESAWSA-N
MW1485.69 g/mol
LogP14.25
Rot. Bonds36

About [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] benzoate

[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] benzoate (PubChem CID 102045949) has the molecular formula C91H88O19 and a molecular weight of 1485.69 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] benzoate
PubChem CID102045949
Molecular FormulaC91H88O19
Molecular Weight1485.69 g/mol
Exact Mass1484.59
IUPAC Name[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] benzoate
SMILESC#CCO[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](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C91H88O19/c1-2-53-97-90-85(109-88(94)73-51-31-12-32-52-73)82(108-87(93)72-49-29-11-30-50-72)79(107-86(92)71-47-27-10-28-48-71)76(105-90)63-103-89-83(101-59-69-43-23-8-24-44-69)81(100-58-68-41-21-7-22-42-68)78(75(104-89)62-96-55-65-35-15-4-16-36-65)110-91-84(102-60-70-45-25-9-26-46-70)80(99-57-67-39-19-6-20-40-67)77(98-56-66-37-17-5-18-38-66)74(106-91)61-95-54-64-33-13-3-14-34-64/h1,3-52,74-85,89-91H,53-63H2/t74-,75-,76-,77+,78-,79-,80+,81+,82+,83-,84-,85+,89+,90+,91+/m1/s1
InChIKeyKXVJQWVZOSWVKB-YZMDESAWSA-N
XLogP14.25
TPSA198.89 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds36
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001485.69
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] benzoate with MolForge

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Related Compounds

[(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 135033257
[(2R,3R,4S,5S,6R)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11804088
[(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101078946
[4-benzoyloxy-2-methyl-6-phenylmethoxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 162959437
[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methoxy]oxan-3-yl] 4-methoxybenzoate
CID 11446091
[(2R,3S,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-3-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 71313933
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 134937302
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 10996757
[4,5-dibenzoyloxy-6-methyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 21020160
[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 89022068
[(3S,4S,6R)-3,4,5-tribenzoyloxy-6-[[(3R,4S,6R)-6-[(2R,4S,5R)-2-[(2R,4S,5R)-2-fluoro-6-[[(2S,4S,5R)-3-[(2R,4S,5R)-6-[[(2R,4R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 158059759
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 101204775

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] benzoate (CID 102045949) is [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] benzoate is C#CCO[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](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] benzoate?
The InChIKey is KXVJQWVZOSWVKB-YZMDESAWSA-N. The full InChI is InChI=1S/C91H88O19/c1-2-53-97-90-85(109-88(94)73-51-31-12-32-52-73)82(108-87(93)72-49-29-11-30-50-72)79(107-86(92)71-47-27-10-28-48-71)76(105-90)63-103-89-83(101-59-69-43-23-8-24-44-69)81(100-58-68-41-21-7-22-42-68)78(75(104-89)62-96-55-65-35-15-4-16-36-65)110-91-84(102-60-70-45-25-9-26-46-70)80(99-57-67-39-19-6-20-40-67)77(98-56-66-37-17-5-18-38-66)74(106-91)61-95-54-64-33-13-3-14-34-64/h1,3-52,74-85,89-91H,53-63H2/t74-,75-,76-,77+,78-,79-,80+,81+,82+,83-,84-,85+,89+,90+,91+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] benzoate?
[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] benzoate has a molecular weight of 1485.69 g/mol, XLogP of 14.25, 36 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-[[(2S,3R,4S,5R,6R)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-prop-2-ynoxyoxan-3-yl] benzoate is sourced from PubChem (CID 102045949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).