[(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate

C27H30Cl3NO7 — CID 25157486

IUPAC[(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
SMILES[H]/N=C(/O[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(=O)CCC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C27H30Cl3NO7/c1-17(32)13-14-21(33)37-24-23(35-16-20-11-7-4-8-12-20)22(34-15-19-9-5-3-6-10-19)18(2)36-25(24)38-26(31)27(28,29)30/h3-12,18,22-25,31H,13-16H2,1-2H3/b31-26+/t18-,22-,23+,24+,25-/m0/s1
InChIKeyANYWSDUYNNDAKV-FFKFFFQZSA-N
MW586.90 g/mol
LogP5.55
Rot. Bonds11

About [(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate

[(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate (PubChem CID 25157486) has the molecular formula C27H30Cl3NO7 and a molecular weight of 586.90 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
PubChem CID25157486
Molecular FormulaC27H30Cl3NO7
Molecular Weight586.90 g/mol
Exact Mass585.11
IUPAC Name[(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
SMILES[H]/N=C(/O[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(=O)CCC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C27H30Cl3NO7/c1-17(32)13-14-21(33)37-24-23(35-16-20-11-7-4-8-12-20)22(34-15-19-9-5-3-6-10-19)18(2)36-25(24)38-26(31)27(28,29)30/h3-12,18,22-25,31H,13-16H2,1-2H3/b31-26+/t18-,22-,23+,24+,25-/m0/s1
InChIKeyANYWSDUYNNDAKV-FFKFFFQZSA-N
XLogP5.55
TPSA104.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.90
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5S,6R)-5-(4-oxopentanoyloxy)-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 4-oxopentanoate
CID 71712954
[(2S,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 101364535
methyl (2R,3S,4S,5R)-5-(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 10930180
[(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11113204
[(2R,3R,4S,5R,6R)-6-methyl-5-phenylmethoxy-4-prop-2-enoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 10906967
[(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11283076
[(2S,3R,4S,5S,6S)-5-benzyl-5-hydroxy-6-methyl-4-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 90935291
[(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 174137753
[(2S,5S)-5-acetyloxy-6-methyl-4-[(2S,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 134972498
[5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 157473620
[(2R,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl] 4-oxopentanoate
CID 25157484
methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 129274139

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate (CID 25157486) is [(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate is [H]/N=C(/O[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(=O)CCC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate?
The InChIKey is ANYWSDUYNNDAKV-FFKFFFQZSA-N. The full InChI is InChI=1S/C27H30Cl3NO7/c1-17(32)13-14-21(33)37-24-23(35-16-20-11-7-4-8-12-20)22(34-15-19-9-5-3-6-10-19)18(2)36-25(24)38-26(31)27(28,29)30/h3-12,18,22-25,31H,13-16H2,1-2H3/b31-26+/t18-,22-,23+,24+,25-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate?
[(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate has a molecular weight of 586.90 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 25157486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).