[(2R,3S,4S,5R)-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate

C48H52Cl3NO14 — CID 91585535

IUPAC[(2R,3S,4S,5R)-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate
SMILES[H]/N=C(/OC1O[C@H](CO[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C48H52Cl3NO14/c1-30(53)61-40-38(65-46(66-47(52)48(49,50)51)44(63-32(3)55)42(40)62-31(2)54)29-60-45-43(59-27-36-22-14-7-15-23-36)41(58-26-35-20-12-6-13-21-35)39(57-25-34-18-10-5-11-19-34)37(64-45)28-56-24-33-16-8-4-9-17-33/h4-23,37-46,52H,24-29H2,1-3H3/b52-47+/t37-,38-,39+,40+,41+,42+,43-,44-,45+,46?/m1/s1
InChIKeyUKWHBUHPDIGFGZ-RELLOJOWSA-N
MW973.30 g/mol
LogP7.58
Rot. Bonds20

About [(2R,3S,4S,5R)-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate

[(2R,3S,4S,5R)-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate (PubChem CID 91585535) has the molecular formula C48H52Cl3NO14 and a molecular weight of 973.30 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate
PubChem CID91585535
Molecular FormulaC48H52Cl3NO14
Molecular Weight973.30 g/mol
Exact Mass971.25
IUPAC Name[(2R,3S,4S,5R)-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate
SMILES[H]/N=C(/OC1O[C@H](CO[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C48H52Cl3NO14/c1-30(53)61-40-38(65-46(66-47(52)48(49,50)51)44(63-32(3)55)42(40)62-31(2)54)29-60-45-43(59-27-36-22-14-7-15-23-36)41(58-26-35-20-12-6-13-21-35)39(57-25-34-18-10-5-11-19-34)37(64-45)28-56-24-33-16-8-4-9-17-33/h4-23,37-46,52H,24-29H2,1-3H3/b52-47+/t37-,38-,39+,40+,41+,42+,43-,44-,45+,46?/m1/s1
InChIKeyUKWHBUHPDIGFGZ-RELLOJOWSA-N
XLogP7.58
TPSA176.59 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.30
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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'}

Analyze [(2R,3S,4S,5R)-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R)-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate (CID 91585535) is [(2R,3S,4S,5R)-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R)-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate is [H]/N=C(/OC1O[C@H](CO[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S,4S,5R)-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate?
The InChIKey is UKWHBUHPDIGFGZ-RELLOJOWSA-N. The full InChI is InChI=1S/C48H52Cl3NO14/c1-30(53)61-40-38(65-46(66-47(52)48(49,50)51)44(63-32(3)55)42(40)62-31(2)54)29-60-45-43(59-27-36-22-14-7-15-23-36)41(58-26-35-20-12-6-13-21-35)39(57-25-34-18-10-5-11-19-34)37(64-45)28-56-24-33-16-8-4-9-17-33/h4-23,37-46,52H,24-29H2,1-3H3/b52-47+/t37-,38-,39+,40+,41+,42+,43-,44-,45+,46?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate?
[(2R,3S,4S,5R)-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate has a molecular weight of 973.30 g/mol, XLogP of 7.58, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] acetate is sourced from PubChem (CID 91585535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).