[(2S,5R)-2-[[(3R,6R)-4-[(2R,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate

C80H84Cl3NO18 — CID 135011614

IUPAC[(2S,5R)-2-[[(3R,6R)-4-[(2R,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILES[H]/N=C(/O[C@H]1OC(CO[C@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OC(C)=O)[C@@H](OCc2ccccc2)C(O[C@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OC(C)=O)C1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C80H84Cl3NO18/c1-54(85)96-74-70(92-48-61-37-21-8-22-38-61)67(89-45-58-31-15-5-16-32-58)64(51-87-43-56-27-11-3-12-28-56)98-76(74)95-53-66-69(91-47-60-35-19-7-20-36-60)72(73(94-50-63-41-25-10-26-42-63)77(100-66)102-79(84)80(81,82)83)101-78-75(97-55(2)86)71(93-49-62-39-23-9-24-40-62)68(90-46-59-33-17-6-18-34-59)65(99-78)52-88-44-57-29-13-4-14-30-57/h3-42,64-78,84H,43-53H2,1-2H3/b84-79+/t64?,65?,66?,67-,68-,69-,70?,71?,72?,73?,74?,75?,76+,77-,78-/m1/s1
InChIKeyBQKQIPVUAJVFRL-UOGYUBMMSA-N
MW1453.90 g/mol
LogP13.74
Rot. Bonds34

About [(2S,5R)-2-[[(3R,6R)-4-[(2R,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate

[(2S,5R)-2-[[(3R,6R)-4-[(2R,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 135011614) has the molecular formula C80H84Cl3NO18 and a molecular weight of 1453.90 g/mol. Its IUPAC name is [(2S,5R)-2-[[(3R,6R)-4-[(2R,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,5R)-2-[[(3R,6R)-4-[(2R,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
PubChem CID135011614
Molecular FormulaC80H84Cl3NO18
Molecular Weight1453.90 g/mol
Exact Mass1451.48
IUPAC Name[(2S,5R)-2-[[(3R,6R)-4-[(2R,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILES[H]/N=C(/O[C@H]1OC(CO[C@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OC(C)=O)[C@@H](OCc2ccccc2)C(O[C@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OC(C)=O)C1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C80H84Cl3NO18/c1-54(85)96-74-70(92-48-61-37-21-8-22-38-61)67(89-45-58-31-15-5-16-32-58)64(51-87-43-56-27-11-3-12-28-56)98-76(74)95-53-66-69(91-47-60-35-19-7-20-36-60)72(73(94-50-63-41-25-10-26-42-63)77(100-66)102-79(84)80(81,82)83)101-78-75(97-55(2)86)71(93-49-62-39-23-9-24-40-62)68(90-46-59-33-17-6-18-34-59)65(99-78)52-88-44-57-29-13-4-14-30-57/h3-42,64-78,84H,43-53H2,1-2H3/b84-79+/t64?,65?,66?,67-,68-,69-,70?,71?,72?,73?,74?,75?,76+,77-,78-/m1/s1
InChIKeyBQKQIPVUAJVFRL-UOGYUBMMSA-N
XLogP13.74
TPSA205.67 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds34
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001453.90
LogP ≤ 513.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(2S,5R)-2-[[(3R,6R)-4-[(2R,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[[(3R,6R)-4-[(2R,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2S,5R)-2-[[(3R,6R)-4-[(2R,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 135011614) is [(2S,5R)-2-[[(3R,6R)-4-[(2R,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,5R)-2-[[(3R,6R)-4-[(2R,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2S,5R)-2-[[(3R,6R)-4-[(2R,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate is [H]/N=C(/O[C@H]1OC(CO[C@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OC(C)=O)[C@@H](OCc2ccccc2)C(O[C@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OC(C)=O)C1OCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S,5R)-2-[[(3R,6R)-4-[(2R,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The InChIKey is BQKQIPVUAJVFRL-UOGYUBMMSA-N. The full InChI is InChI=1S/C80H84Cl3NO18/c1-54(85)96-74-70(92-48-61-37-21-8-22-38-61)67(89-45-58-31-15-5-16-32-58)64(51-87-43-56-27-11-3-12-28-56)98-76(74)95-53-66-69(91-47-60-35-19-7-20-36-60)72(73(94-50-63-41-25-10-26-42-63)77(100-66)102-79(84)80(81,82)83)101-78-75(97-55(2)86)71(93-49-62-39-23-9-24-40-62)68(90-46-59-33-17-6-18-34-59)65(99-78)52-88-44-57-29-13-4-14-30-57/h3-42,64-78,84H,43-53H2,1-2H3/b84-79+/t64?,65?,66?,67-,68-,69-,70?,71?,72?,73?,74?,75?,76+,77-,78-/m1/s1.
What are the key properties of [(2S,5R)-2-[[(3R,6R)-4-[(2R,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
[(2S,5R)-2-[[(3R,6R)-4-[(2R,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 1453.90 g/mol, XLogP of 13.74, 34 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[[(3R,6R)-4-[(2R,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 135011614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).