[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-prop-2-ynoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl] benzoate

C60H68O28 — CID 25170084

IUPAC[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-prop-2-ynoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl] benzoate
SMILESC#CCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C60H68O28/c1-10-26-72-57-50(88-59-52(80-36(9)68)47(78-34(7)66)43(30(3)74-59)76-32(5)64)48(83-54(69)37-20-14-11-15-21-37)44(40(27-61)81-57)87-60-53(85-56(71)39-24-18-13-19-25-39)49(84-55(70)38-22-16-12-17-23-38)45(41(28-62)82-60)86-58-51(79-35(8)67)46(77-33(6)65)42(29(2)73-58)75-31(4)63/h1,11-25,29-30,40-53,57-62H,26-28H2,2-9H3/t29-,30-,40+,41+,42-,43-,44+,45+,46+,47+,48-,49-,50+,51+,52+,53+,57+,58-,59-,60-/m0/s1
InChIKeyXWYQPWFNTFNNJS-GEGMQQFCSA-N
MW1237.18 g/mol
LogP1.98
Rot. Bonds22

About [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-prop-2-ynoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl] benzoate

[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-prop-2-ynoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl] benzoate (PubChem CID 25170084) has the molecular formula C60H68O28 and a molecular weight of 1237.18 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-prop-2-ynoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-prop-2-ynoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl] benzoate
PubChem CID25170084
Molecular FormulaC60H68O28
Molecular Weight1237.18 g/mol
Exact Mass1236.39
IUPAC Name[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-prop-2-ynoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl] benzoate
SMILESC#CCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C60H68O28/c1-10-26-72-57-50(88-59-52(80-36(9)68)47(78-34(7)66)43(30(3)74-59)76-32(5)64)48(83-54(69)37-20-14-11-15-21-37)44(40(27-61)81-57)87-60-53(85-56(71)39-24-18-13-19-25-39)49(84-55(70)38-22-16-12-17-23-38)45(41(28-62)82-60)86-58-51(79-35(8)67)46(77-33(6)65)42(29(2)73-58)75-31(4)63/h1,11-25,29-30,40-53,57-62H,26-28H2,2-9H3/t29-,30-,40+,41+,42-,43-,44+,45+,46+,47+,48-,49-,50+,51+,52+,53+,57+,58-,59-,60-/m0/s1
InChIKeyXWYQPWFNTFNNJS-GEGMQQFCSA-N
XLogP1.98
TPSA351.00 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds22
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001237.18
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-prop-2-ynoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl] benzoate with MolForge

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Related Compounds

[(2S,3R,4R,5S,6S)-5-acetyloxy-3-benzoyloxy-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-6-methyloxan-4-yl] benzoate
CID 11803367
[(3S,6S)-4,5-diacetyloxy-6-[(3S,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
CID 146170003
[(2S,3R,4R,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 71752681
[(2R,3R,4S,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methyloxan-2-yl]oxy-4,5-dibenzoyloxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate
CID 11768197
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-2-methyloxan-3-yl] benzoate
CID 15173442
[(2R,3R,4S,5R,6R)-3-benzoyloxy-2-(2-bromoethoxy)-5-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 88637850
[(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
[(2S,4S,5R)-2-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-(hydroxymethyl)-2,4-dimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate
CID 118014875
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 134937432
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4-dibenzoyloxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 10653886
[(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
[(3S,6S)-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-3-yl] benzoate
CID 134852831

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-prop-2-ynoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-prop-2-ynoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl] benzoate (CID 25170084) is [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-prop-2-ynoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-prop-2-ynoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-prop-2-ynoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl] benzoate is C#CCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-prop-2-ynoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl] benzoate?
The InChIKey is XWYQPWFNTFNNJS-GEGMQQFCSA-N. The full InChI is InChI=1S/C60H68O28/c1-10-26-72-57-50(88-59-52(80-36(9)68)47(78-34(7)66)43(30(3)74-59)76-32(5)64)48(83-54(69)37-20-14-11-15-21-37)44(40(27-61)81-57)87-60-53(85-56(71)39-24-18-13-19-25-39)49(84-55(70)38-22-16-12-17-23-38)45(41(28-62)82-60)86-58-51(79-35(8)67)46(77-33(6)65)42(29(2)73-58)75-31(4)63/h1,11-25,29-30,40-53,57-62H,26-28H2,2-9H3/t29-,30-,40+,41+,42-,43-,44+,45+,46+,47+,48-,49-,50+,51+,52+,53+,57+,58-,59-,60-/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-prop-2-ynoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl] benzoate?
[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-prop-2-ynoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl] benzoate has a molecular weight of 1237.18 g/mol, XLogP of 1.98, 22 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,4-dibenzoyloxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-prop-2-ynoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl] benzoate is sourced from PubChem (CID 25170084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).