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

C27H30Cl3NO7 — CID 90935291

IUPAC[(2S,3R,4S,5S,6S)-5-benzyl-5-hydroxy-6-methyl-4-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
SMILES[H]/N=C(/O[C@@H]1O[C@@H](C)[C@@](O)(Cc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(=O)CCC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C27H30Cl3NO7/c1-17(32)13-14-21(33)37-22-23(35-16-20-11-7-4-8-12-20)26(34,15-19-9-5-3-6-10-19)18(2)36-24(22)38-25(31)27(28,29)30/h3-12,18,22-24,31,34H,13-16H2,1-2H3/b31-25+/t18-,22+,23-,24-,26-/m0/s1
InChIKeyCYWHFPAHVOKUEI-FDDPLPBGSA-N
MW586.90 g/mol
LogP4.94
Rot. Bonds10

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

[(2S,3R,4S,5S,6S)-5-benzyl-5-hydroxy-6-methyl-4-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate (PubChem CID 90935291) has the molecular formula C27H30Cl3NO7 and a molecular weight of 586.90 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-5-benzyl-5-hydroxy-6-methyl-4-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-5-benzyl-5-hydroxy-6-methyl-4-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
PubChem CID90935291
Molecular FormulaC27H30Cl3NO7
Molecular Weight586.90 g/mol
Exact Mass585.11
IUPAC Name[(2S,3R,4S,5S,6S)-5-benzyl-5-hydroxy-6-methyl-4-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
SMILES[H]/N=C(/O[C@@H]1O[C@@H](C)[C@@](O)(Cc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(=O)CCC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C27H30Cl3NO7/c1-17(32)13-14-21(33)37-22-23(35-16-20-11-7-4-8-12-20)26(34,15-19-9-5-3-6-10-19)18(2)36-24(22)38-25(31)27(28,29)30/h3-12,18,22-24,31,34H,13-16H2,1-2H3/b31-25+/t18-,22+,23-,24-,26-/m0/s1
InChIKeyCYWHFPAHVOKUEI-FDDPLPBGSA-N
XLogP4.94
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.90
LogP ≤ 54.94
H-Bond Donors ≤ 52
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'}

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Related Compounds

[(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 25157486
[(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
[(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 174137753
[(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11283076
[5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 157473620
[(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11113204
methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 129274139
[(2R,3S,4R,5R)-4-acetyloxy-5-azido-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 11006380
[6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 91207981
[(3R,4S,6S)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 146034519

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-5-benzyl-5-hydroxy-6-methyl-4-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate?
The IUPAC name of [(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) is [(2S,3R,4S,5S,6S)-5-benzyl-5-hydroxy-6-methyl-4-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-5-benzyl-5-hydroxy-6-methyl-4-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-5-benzyl-5-hydroxy-6-methyl-4-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate is [H]/N=C(/O[C@@H]1O[C@@H](C)[C@@](O)(Cc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(=O)CCC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S,3R,4S,5S,6S)-5-benzyl-5-hydroxy-6-methyl-4-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate?
The InChIKey is CYWHFPAHVOKUEI-FDDPLPBGSA-N. The full InChI is InChI=1S/C27H30Cl3NO7/c1-17(32)13-14-21(33)37-22-23(35-16-20-11-7-4-8-12-20)26(34,15-19-9-5-3-6-10-19)18(2)36-24(22)38-25(31)27(28,29)30/h3-12,18,22-24,31,34H,13-16H2,1-2H3/b31-25+/t18-,22+,23-,24-,26-/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-5-benzyl-5-hydroxy-6-methyl-4-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate?
[(2S,3R,4S,5S,6S)-5-benzyl-5-hydroxy-6-methyl-4-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate has a molecular weight of 586.90 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6S)-5-benzyl-5-hydroxy-6-methyl-4-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 90935291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).