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

C36H36Cl3NO6 — CID 3504953

IUPAC[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C36H36Cl3NO6/c37-36(38,39)35(40)46-34-33(44-24-29-19-11-4-12-20-29)32(43-23-28-17-9-3-10-18-28)31(42-22-27-15-7-2-8-16-27)30(45-34)25-41-21-26-13-5-1-6-14-26/h1-20,30-34,40H,21-25H2/b40-35+
InChIKeyLMICALCPRSCSMO-JWVZJPBISA-N
MW685.04 g/mol
LogP8.05
Rot. Bonds14

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

[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 3504953) has the molecular formula C36H36Cl3NO6 and a molecular weight of 685.04 g/mol. Its IUPAC name is [3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID3504953
Molecular FormulaC36H36Cl3NO6
Molecular Weight685.04 g/mol
Exact Mass683.16
IUPAC Name[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C36H36Cl3NO6/c37-36(38,39)35(40)46-34-33(44-24-29-19-11-4-12-20-29)32(43-23-28-17-9-3-10-18-28)31(42-22-27-15-7-2-8-16-27)30(45-34)25-41-21-26-13-5-1-6-14-26/h1-20,30-34,40H,21-25H2/b40-35+
InChIKeyLMICALCPRSCSMO-JWVZJPBISA-N
XLogP8.05
TPSA79.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.04
LogP ≤ 58.05
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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Frequently Asked Questions

What is the IUPAC name of [3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate (CID 3504953) is [3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is LMICALCPRSCSMO-JWVZJPBISA-N. The full InChI is InChI=1S/C36H36Cl3NO6/c37-36(38,39)35(40)46-34-33(44-24-29-19-11-4-12-20-29)32(43-23-28-17-9-3-10-18-28)31(42-22-27-15-7-2-8-16-27)30(45-34)25-41-21-26-13-5-1-6-14-26/h1-20,30-34,40H,21-25H2/b40-35+.
What are the key properties of [3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 685.04 g/mol, XLogP of 8.05, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 3504953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).