[(2R,3R,4S,5R,6R)-6-methyl-5-phenylmethoxy-4-prop-2-enoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate

C20H24Cl3NO6 — CID 10906967

IUPAC[(2R,3R,4S,5R,6R)-6-methyl-5-phenylmethoxy-4-prop-2-enoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
SMILES[H]/N=C(/O[C@H]1O[C@H](C)[C@@H](OCc2ccccc2)[C@H](OCC=C)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C20H24Cl3NO6/c1-4-10-26-16-15(27-11-14-8-6-5-7-9-14)12(2)28-18(17(16)29-13(3)25)30-19(24)20(21,22)23/h4-9,12,15-18,24H,1,10-11H2,2-3H3/b24-19+/t12-,15-,16+,17-,18-/m1/s1
InChIKeyVHNYKGCIDYOBEG-RQTUXSSSSA-N
MW480.77 g/mol
LogP4.18
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-6-methyl-5-phenylmethoxy-4-prop-2-enoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate

[(2R,3R,4S,5R,6R)-6-methyl-5-phenylmethoxy-4-prop-2-enoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (PubChem CID 10906967) has the molecular formula C20H24Cl3NO6 and a molecular weight of 480.77 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-methyl-5-phenylmethoxy-4-prop-2-enoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-methyl-5-phenylmethoxy-4-prop-2-enoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
PubChem CID10906967
Molecular FormulaC20H24Cl3NO6
Molecular Weight480.77 g/mol
Exact Mass479.07
IUPAC Name[(2R,3R,4S,5R,6R)-6-methyl-5-phenylmethoxy-4-prop-2-enoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
SMILES[H]/N=C(/O[C@H]1O[C@H](C)[C@@H](OCc2ccccc2)[C@H](OCC=C)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C20H24Cl3NO6/c1-4-10-26-16-15(27-11-14-8-6-5-7-9-14)12(2)28-18(17(16)29-13(3)25)30-19(24)20(21,22)23/h4-9,12,15-18,24H,1,10-11H2,2-3H3/b24-19+/t12-,15-,16+,17-,18-/m1/s1
InChIKeyVHNYKGCIDYOBEG-RQTUXSSSSA-N
XLogP4.18
TPSA87.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.77
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R,5S,6S)-4-methoxy-6-methyl-5-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11113204
[(2S,3R,4R,5S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 11283076
[(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
[(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 25157486
methyl (2R,3S,4S,5R,6S)-5-benzoyloxy-4-phenylmethoxy-3-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 11296236
[(2S,3R,4S,5R)-3,5-diacetyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 102462249
[(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 174137753
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
CID 25171721
[(3R,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 100950354
[5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 157473620
methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 129274139
[(2S,3S,4R,5R,6S)-5-benzoyloxy-2-methyl-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 11061734

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-methyl-5-phenylmethoxy-4-prop-2-enoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-methyl-5-phenylmethoxy-4-prop-2-enoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (CID 10906967) is [(2R,3R,4S,5R,6R)-6-methyl-5-phenylmethoxy-4-prop-2-enoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-methyl-5-phenylmethoxy-4-prop-2-enoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-methyl-5-phenylmethoxy-4-prop-2-enoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is [H]/N=C(/O[C@H]1O[C@H](C)[C@@H](OCc2ccccc2)[C@H](OCC=C)[C@H]1OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-methyl-5-phenylmethoxy-4-prop-2-enoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The InChIKey is VHNYKGCIDYOBEG-RQTUXSSSSA-N. The full InChI is InChI=1S/C20H24Cl3NO6/c1-4-10-26-16-15(27-11-14-8-6-5-7-9-14)12(2)28-18(17(16)29-13(3)25)30-19(24)20(21,22)23/h4-9,12,15-18,24H,1,10-11H2,2-3H3/b24-19+/t12-,15-,16+,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-methyl-5-phenylmethoxy-4-prop-2-enoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
[(2R,3R,4S,5R,6R)-6-methyl-5-phenylmethoxy-4-prop-2-enoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate has a molecular weight of 480.77 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-methyl-5-phenylmethoxy-4-prop-2-enoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is sourced from PubChem (CID 10906967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).