[6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate

C30H32Cl3NO5 — CID 91207981

IUPAC[6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1OC(CC)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C30H32Cl3NO5/c1-2-24-25(35-18-21-12-6-3-7-13-21)26(36-19-22-14-8-4-9-15-22)27(37-20-23-16-10-5-11-17-23)28(38-24)39-29(34)30(31,32)33/h3-17,24-28,34H,2,18-20H2,1H3/b34-29+
InChIKeyOCAAWOLCAYPUIP-RIHQVDFKSA-N
MW592.95 g/mol
LogP7.24
Rot. Bonds11

About [6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate

[6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 91207981) has the molecular formula C30H32Cl3NO5 and a molecular weight of 592.95 g/mol. Its IUPAC name is [6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID91207981
Molecular FormulaC30H32Cl3NO5
Molecular Weight592.95 g/mol
Exact Mass591.13
IUPAC Name[6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1OC(CC)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C30H32Cl3NO5/c1-2-24-25(35-18-21-12-6-3-7-13-21)26(36-19-22-14-8-4-9-15-22)27(37-20-23-16-10-5-11-17-23)28(38-24)39-29(34)30(31,32)33/h3-17,24-28,34H,2,18-20H2,1H3/b34-29+
InChIKeyOCAAWOLCAYPUIP-RIHQVDFKSA-N
XLogP7.24
TPSA70.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.95
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 11707941
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 102456606
[(4S,5R)-5,6-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 174137753
methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 129274139
[(3S,4S,5R,6R)-6-(benzylsulfonyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 102166994
[(2S,3R,4S,5R)-3,5-diacetyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 102462249
[(3R,4S,5R,6R)-3-(1-cyclopropylethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 57409611
[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
CID 89005937
[(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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate (CID 91207981) is [6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC1OC(CC)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is OCAAWOLCAYPUIP-RIHQVDFKSA-N. The full InChI is InChI=1S/C30H32Cl3NO5/c1-2-24-25(35-18-21-12-6-3-7-13-21)26(36-19-22-14-8-4-9-15-22)27(37-20-23-16-10-5-11-17-23)28(38-24)39-29(34)30(31,32)33/h3-17,24-28,34H,2,18-20H2,1H3/b34-29+.
What are the key properties of [6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate?
[6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 592.95 g/mol, XLogP of 7.24, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 91207981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).