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

C24H26Cl3NO6 — CID 66884295

IUPAC[(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
SMILES[H]/N=C(/O[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C24H26Cl3NO6/c1-15-19(30-13-17-9-5-3-6-10-17)20(31-14-18-11-7-4-8-12-18)21(33-16(2)29)22(32-15)34-23(28)24(25,26)27/h3-12,15,19-22,28H,13-14H2,1-2H3/b28-23+/t15-,19-,20+,21+,22-/m0/s1
InChIKeyMCIRLVLTRDSWTC-CUZSIOQWSA-N
MW530.83 g/mol
LogP5.20
Rot. Bonds8

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

[(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (PubChem CID 66884295) has the molecular formula C24H26Cl3NO6 and a molecular weight of 530.83 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
PubChem CID66884295
Molecular FormulaC24H26Cl3NO6
Molecular Weight530.83 g/mol
Exact Mass529.08
IUPAC Name[(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
SMILES[H]/N=C(/O[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C24H26Cl3NO6/c1-15-19(30-13-17-9-5-3-6-10-17)20(31-14-18-11-7-4-8-12-18)21(33-16(2)29)22(32-15)34-23(28)24(25,26)27/h3-12,15,19-22,28H,13-14H2,1-2H3/b28-23+/t15-,19-,20+,21+,22-/m0/s1
InChIKeyMCIRLVLTRDSWTC-CUZSIOQWSA-N
XLogP5.20
TPSA87.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.83
LogP ≤ 55.20
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,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate (CID 66884295) is [(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is [H]/N=C(/O[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
The InChIKey is MCIRLVLTRDSWTC-CUZSIOQWSA-N. The full InChI is InChI=1S/C24H26Cl3NO6/c1-15-19(30-13-17-9-5-3-6-10-17)20(31-14-18-11-7-4-8-12-18)21(33-16(2)29)22(32-15)34-23(28)24(25,26)27/h3-12,15,19-22,28H,13-14H2,1-2H3/b28-23+/t15-,19-,20+,21+,22-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate?
[(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate has a molecular weight of 530.83 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate is sourced from PubChem (CID 66884295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).