[(2S,5R)-3,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate

C23H24Cl3NO6 — CID 134830588

IUPAC[(2S,5R)-3,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
SMILES[H]/N=C(/O[C@@H]1OC[C@@H](OCc2ccccc2)C(OC(C)=O)C1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C23H24Cl3NO6/c1-15(28)32-19-18(29-12-16-8-4-2-5-9-16)14-31-21(33-22(27)23(24,25)26)20(19)30-13-17-10-6-3-7-11-17/h2-11,18-21,27H,12-14H2,1H3/b27-22+/t18-,19?,20?,21+/m1/s1
InChIKeyDNOBRFKWJIJASH-XSLYUSNLSA-N
MW516.81 g/mol
LogP4.81
Rot. Bonds8

About [(2S,5R)-3,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate

[(2S,5R)-3,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate (PubChem CID 134830588) has the molecular formula C23H24Cl3NO6 and a molecular weight of 516.81 g/mol. Its IUPAC name is [(2S,5R)-3,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,5R)-3,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
PubChem CID134830588
Molecular FormulaC23H24Cl3NO6
Molecular Weight516.81 g/mol
Exact Mass515.07
IUPAC Name[(2S,5R)-3,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
SMILES[H]/N=C(/O[C@@H]1OC[C@@H](OCc2ccccc2)C(OC(C)=O)C1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C23H24Cl3NO6/c1-15(28)32-19-18(29-12-16-8-4-2-5-9-16)14-31-21(33-22(27)23(24,25)26)20(19)30-13-17-10-6-3-7-11-17/h2-11,18-21,27H,12-14H2,1H3/b27-22+/t18-,19?,20?,21+/m1/s1
InChIKeyDNOBRFKWJIJASH-XSLYUSNLSA-N
XLogP4.81
TPSA87.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.81
LogP ≤ 54.81
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 [(2S,5R)-3,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate?
The IUPAC name of [(2S,5R)-3,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate (CID 134830588) is [(2S,5R)-3,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate.
What is the SMILES notation for [(2S,5R)-3,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate?
The canonical SMILES for [(2S,5R)-3,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate is [H]/N=C(/O[C@@H]1OC[C@@H](OCc2ccccc2)C(OC(C)=O)C1OCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S,5R)-3,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate?
The InChIKey is DNOBRFKWJIJASH-XSLYUSNLSA-N. The full InChI is InChI=1S/C23H24Cl3NO6/c1-15(28)32-19-18(29-12-16-8-4-2-5-9-16)14-31-21(33-22(27)23(24,25)26)20(19)30-13-17-10-6-3-7-11-17/h2-11,18-21,27H,12-14H2,1H3/b27-22+/t18-,19?,20?,21+/m1/s1.
What are the key properties of [(2S,5R)-3,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate?
[(2S,5R)-3,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate has a molecular weight of 516.81 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-3,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate is sourced from PubChem (CID 134830588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).