[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-2-yl]oxymethyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate

C102H82O26S — CID 102232517

IUPAC[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-2-yl]oxymethyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](Sc4ccccc4)[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]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C102H82O26S/c103-90(63-35-11-1-12-36-63)120-81-78(60-113-99-88(127-97(110)70-49-25-8-26-50-70)85(124-94(107)67-43-19-5-20-44-67)82(121-91(104)64-37-13-2-14-38-64)79(118-99)62-116-102(112)115-59-77-75-57-33-31-55-73(75)74-56-32-34-58-76(74)77)117-100(87(126-96(109)69-47-23-7-24-48-69)84(81)123-93(106)66-41-17-4-18-42-66)114-61-80-83(122-92(105)65-39-15-3-16-40-65)86(125-95(108)68-45-21-6-22-46-68)89(128-98(111)71-51-27-9-28-52-71)101(119-80)129-72-53-29-10-30-54-72/h1-58,77-89,99-101H,59-62H2/t78-,79-,80-,81-,82-,83-,84+,85+,86+,87-,88-,89-,99-,100-,101+/m1/s1
InChIKeyHLDCBYTYNLCKET-KOINBEHOSA-N
MW1755.82 g/mol
LogP15.98
Rot. Bonds30

About [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-2-yl]oxymethyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate

[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-2-yl]oxymethyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate (PubChem CID 102232517) has the molecular formula C102H82O26S and a molecular weight of 1755.82 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-2-yl]oxymethyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-2-yl]oxymethyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate
PubChem CID102232517
Molecular FormulaC102H82O26S
Molecular Weight1755.82 g/mol
Exact Mass1754.48
IUPAC Name[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-2-yl]oxymethyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](Sc4ccccc4)[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]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C102H82O26S/c103-90(63-35-11-1-12-36-63)120-81-78(60-113-99-88(127-97(110)70-49-25-8-26-50-70)85(124-94(107)67-43-19-5-20-44-67)82(121-91(104)64-37-13-2-14-38-64)79(118-99)62-116-102(112)115-59-77-75-57-33-31-55-73(75)74-56-32-34-58-76(74)77)117-100(87(126-96(109)69-47-23-7-24-48-69)84(81)123-93(106)66-41-17-4-18-42-66)114-61-80-83(122-92(105)65-39-15-3-16-40-65)86(125-95(108)68-45-21-6-22-46-68)89(128-98(111)71-51-27-9-28-52-71)101(119-80)129-72-53-29-10-30-54-72/h1-58,77-89,99-101H,59-62H2/t78-,79-,80-,81-,82-,83-,84+,85+,86+,87-,88-,89-,99-,100-,101+/m1/s1
InChIKeyHLDCBYTYNLCKET-KOINBEHOSA-N
XLogP15.98
TPSA318.38 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds30
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001755.82
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-2-yl]oxymethyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 102302505
[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 71490751
[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3,4-bis(phenylmethoxy)-6-[[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 71713099
[(2S,3R,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-5-phenylmethoxy-2-phenylsulfanyloxan-3-yl] benzoate
CID 11479866
[(2R,3R,4S,5R,6S)-2-[[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 102507443
[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 122365994
[(3R,6R)-3,4,5-tribenzoyloxy-6-(phenylsulfanylmethoxy)oxan-2-yl]methyl benzoate
CID 138981394
[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 140546070
[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-dibutoxyphosphoryloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-3-yl] benzoate
CID 71722596
[4-[[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-[[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-4-hydroxy-5-phenylmethoxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-2-yl]oxymethyl]phenyl]methyl benzoate
CID 45273844
[(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 99664232
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 126708366

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-2-yl]oxymethyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-2-yl]oxymethyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate (CID 102232517) is [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-2-yl]oxymethyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-2-yl]oxymethyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-2-yl]oxymethyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate is O=C(OCC1c2ccccc2-c2ccccc21)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](Sc4ccccc4)[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]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-2-yl]oxymethyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate?
The InChIKey is HLDCBYTYNLCKET-KOINBEHOSA-N. The full InChI is InChI=1S/C102H82O26S/c103-90(63-35-11-1-12-36-63)120-81-78(60-113-99-88(127-97(110)70-49-25-8-26-50-70)85(124-94(107)67-43-19-5-20-44-67)82(121-91(104)64-37-13-2-14-38-64)79(118-99)62-116-102(112)115-59-77-75-57-33-31-55-73(75)74-56-32-34-58-76(74)77)117-100(87(126-96(109)69-47-23-7-24-48-69)84(81)123-93(106)66-41-17-4-18-42-66)114-61-80-83(122-92(105)65-39-15-3-16-40-65)86(125-95(108)68-45-21-6-22-46-68)89(128-98(111)71-51-27-9-28-52-71)101(119-80)129-72-53-29-10-30-54-72/h1-58,77-89,99-101H,59-62H2/t78-,79-,80-,81-,82-,83-,84+,85+,86+,87-,88-,89-,99-,100-,101+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-2-yl]oxymethyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate?
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-2-yl]oxymethyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate has a molecular weight of 1755.82 g/mol, XLogP of 15.98, 30 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-2-yl]oxymethyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-3-yl] benzoate is sourced from PubChem (CID 102232517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).