[5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate

C31H40Cl3NO6 — CID 157473620

IUPAC[5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1OC(C)C(C)C(OC2OC(C)C(C)C(C)C2OCc2ccccc2)C1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C31H40Cl3NO6/c1-18-19(2)26(36-16-23-12-8-6-9-13-23)28(38-21(18)4)40-25-20(3)22(5)39-29(41-30(35)31(32,33)34)27(25)37-17-24-14-10-7-11-15-24/h6-15,18-22,25-29,35H,16-17H2,1-5H3/b35-30+
InChIKeyHRDXECMBHUBOGJ-WUZYOQQESA-N
MW629.02 g/mol
LogP7.30
Rot. Bonds9

About [5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate

[5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 157473620) has the molecular formula C31H40Cl3NO6 and a molecular weight of 629.02 g/mol. Its IUPAC name is [5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID157473620
Molecular FormulaC31H40Cl3NO6
Molecular Weight629.02 g/mol
Exact Mass627.19
IUPAC Name[5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1OC(C)C(C)C(OC2OC(C)C(C)C(C)C2OCc2ccccc2)C1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C31H40Cl3NO6/c1-18-19(2)26(36-16-23-12-8-6-9-13-23)28(38-21(18)4)40-25-20(3)22(5)39-29(41-30(35)31(32,33)34)27(25)37-17-24-14-10-7-11-15-24/h6-15,18-22,25-29,35H,16-17H2,1-5H3/b35-30+
InChIKeyHRDXECMBHUBOGJ-WUZYOQQESA-N
XLogP7.30
TPSA79.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.02
LogP ≤ 57.30
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'}

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Related Compounds

[(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
[(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 25157486
[(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
[(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
[6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 91207981
[(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)-3,5-diazido-6-methyl-4-phenylmethoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 102078124
[(2R,3R,4S,5R,6R)-6-methyl-5-phenylmethoxy-4-prop-2-enoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 10906967
[(3S,4S,5R,6R)-6-(benzylsulfonyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 102166994
[(3S,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 90704564

Frequently Asked Questions

What is the IUPAC name of [5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate (CID 157473620) is [5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC1OC(C)C(C)C(OC2OC(C)C(C)C(C)C2OCc2ccccc2)C1OCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is HRDXECMBHUBOGJ-WUZYOQQESA-N. The full InChI is InChI=1S/C31H40Cl3NO6/c1-18-19(2)26(36-16-23-12-8-6-9-13-23)28(38-21(18)4)40-25-20(3)22(5)39-29(41-30(35)31(32,33)34)27(25)37-17-24-14-10-7-11-15-24/h6-15,18-22,25-29,35H,16-17H2,1-5H3/b35-30+.
What are the key properties of [5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate?
[5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 629.02 g/mol, XLogP of 7.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-dimethyl-3-phenylmethoxy-4-(4,5,6-trimethyl-3-phenylmethoxyoxan-2-yl)oxyoxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 157473620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).