[3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

C31H32Cl3NO7 — CID 14768443

IUPAC[3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/OC1OC(COC(C)=O)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C31H32Cl3NO7/c1-21(36)37-20-25-26(38-17-22-11-5-2-6-12-22)27(39-18-23-13-7-3-8-14-23)28(40-19-24-15-9-4-10-16-24)29(41-25)42-30(35)31(32,33)34/h2-16,25-29,35H,17-20H2,1H3/b35-30+
InChIKeyJTKZXXIVRBLWCL-WUZYOQQESA-N
MW636.96 g/mol
LogP6.39
Rot. Bonds12

About [3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

[3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 14768443) has the molecular formula C31H32Cl3NO7 and a molecular weight of 636.96 g/mol. Its IUPAC name is [3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
PubChem CID14768443
Molecular FormulaC31H32Cl3NO7
Molecular Weight636.96 g/mol
Exact Mass635.12
IUPAC Name[3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/OC1OC(COC(C)=O)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C31H32Cl3NO7/c1-21(36)37-20-25-26(38-17-22-11-5-2-6-12-22)27(39-18-23-13-7-3-8-14-23)28(40-19-24-15-9-4-10-16-24)29(41-25)42-30(35)31(32,33)34/h2-16,25-29,35H,17-20H2,1H3/b35-30+
InChIKeyJTKZXXIVRBLWCL-WUZYOQQESA-N
XLogP6.39
TPSA96.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.96
LogP ≤ 56.39
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 14768443) is [3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is [H]/N=C(/OC1OC(COC(C)=O)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The InChIKey is JTKZXXIVRBLWCL-WUZYOQQESA-N. The full InChI is InChI=1S/C31H32Cl3NO7/c1-21(36)37-20-25-26(38-17-22-11-5-2-6-12-22)27(39-18-23-13-7-3-8-14-23)28(40-19-24-15-9-4-10-16-24)29(41-25)42-30(35)31(32,33)34/h2-16,25-29,35H,17-20H2,1H3/b35-30+.
What are the key properties of [3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
[3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 636.96 g/mol, XLogP of 6.39, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 14768443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).