[(2R,3R,4S,5S,6R)-5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] 2-phenoxyacetate

C40H36Cl3NO11 — CID 101397298

IUPAC[(2R,3R,4S,5S,6R)-5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] 2-phenoxyacetate
SMILES[H]/N=C(/O[C@H]1O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](OCc2ccccc2)[C@H](OC(=O)COc2ccccc2)[C@@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C40H36Cl3NO11/c1-24(45)52-36-35(54-33(46)23-48-26-14-6-3-7-15-26)34(49-20-25-12-4-2-5-13-25)32(53-37(36)55-38(44)40(41,42)43)22-51-39(47)50-21-31-29-18-10-8-16-27(29)28-17-9-11-19-30(28)31/h2-19,31-32,34-37,44H,20-23H2,1H3/b44-38+/t32-,34-,35+,36+,37-/m1/s1
InChIKeyTUIJORGNENZCEV-YRXQWZIBSA-N
MW813.08 g/mol
LogP7.55
Rot. Bonds13

About [(2R,3R,4S,5S,6R)-5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] 2-phenoxyacetate

[(2R,3R,4S,5S,6R)-5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] 2-phenoxyacetate (PubChem CID 101397298) has the molecular formula C40H36Cl3NO11 and a molecular weight of 813.08 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] 2-phenoxyacetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] 2-phenoxyacetate
PubChem CID101397298
Molecular FormulaC40H36Cl3NO11
Molecular Weight813.08 g/mol
Exact Mass811.14
IUPAC Name[(2R,3R,4S,5S,6R)-5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] 2-phenoxyacetate
SMILES[H]/N=C(/O[C@H]1O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](OCc2ccccc2)[C@H](OC(=O)COc2ccccc2)[C@@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C40H36Cl3NO11/c1-24(45)52-36-35(54-33(46)23-48-26-14-6-3-7-15-26)34(49-20-25-12-4-2-5-13-25)32(53-37(36)55-38(44)40(41,42)43)22-51-39(47)50-21-31-29-18-10-8-16-27(29)28-17-9-11-19-30(28)31/h2-19,31-32,34-37,44H,20-23H2,1H3/b44-38+/t32-,34-,35+,36+,37-/m1/s1
InChIKeyTUIJORGNENZCEV-YRXQWZIBSA-N
XLogP7.55
TPSA148.90 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.08
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] 2-phenoxyacetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] 2-phenoxyacetate (CID 101397298) is [(2R,3R,4S,5S,6R)-5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] 2-phenoxyacetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] 2-phenoxyacetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] 2-phenoxyacetate is [H]/N=C(/O[C@H]1O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](OCc2ccccc2)[C@H](OC(=O)COc2ccccc2)[C@@H]1OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3R,4S,5S,6R)-5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] 2-phenoxyacetate?
The InChIKey is TUIJORGNENZCEV-YRXQWZIBSA-N. The full InChI is InChI=1S/C40H36Cl3NO11/c1-24(45)52-36-35(54-33(46)23-48-26-14-6-3-7-15-26)34(49-20-25-12-4-2-5-13-25)32(53-37(36)55-38(44)40(41,42)43)22-51-39(47)50-21-31-29-18-10-8-16-27(29)28-17-9-11-19-30(28)31/h2-19,31-32,34-37,44H,20-23H2,1H3/b44-38+/t32-,34-,35+,36+,37-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] 2-phenoxyacetate?
[(2R,3R,4S,5S,6R)-5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] 2-phenoxyacetate has a molecular weight of 813.08 g/mol, XLogP of 7.55, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-5-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)-3-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] 2-phenoxyacetate is sourced from PubChem (CID 101397298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).