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

C26H28Cl3NO8 — CID 11858569

IUPAC[(2R,3S,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/OC1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C26H28Cl3NO8/c1-16(31)33-15-20-21(36-17(2)32)22(34-13-18-9-5-3-6-10-18)23(35-14-19-11-7-4-8-12-19)24(37-20)38-25(30)26(27,28)29/h3-12,20-24,30H,13-15H2,1-2H3/b30-25+/t20-,21+,22+,23-,24?/m1/s1
InChIKeyHVEFDVJOSRUYPU-MRGKFXHHSA-N
MW588.87 g/mol
LogP4.74
Rot. Bonds10

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

[(2R,3S,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 11858569) has the molecular formula C26H28Cl3NO8 and a molecular weight of 588.87 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
PubChem CID11858569
Molecular FormulaC26H28Cl3NO8
Molecular Weight588.87 g/mol
Exact Mass587.09
IUPAC Name[(2R,3S,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/OC1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C26H28Cl3NO8/c1-16(31)33-15-20-21(36-17(2)32)22(34-13-18-9-5-3-6-10-18)23(35-14-19-11-7-4-8-12-19)24(37-20)38-25(30)26(27,28)29/h3-12,20-24,30H,13-15H2,1-2H3/b30-25+/t20-,21+,22+,23-,24?/m1/s1
InChIKeyHVEFDVJOSRUYPU-MRGKFXHHSA-N
XLogP4.74
TPSA113.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.87
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 [(2R,3S,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 11858569) is [(2R,3S,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is [H]/N=C(/OC1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The InChIKey is HVEFDVJOSRUYPU-MRGKFXHHSA-N. The full InChI is InChI=1S/C26H28Cl3NO8/c1-16(31)33-15-20-21(36-17(2)32)22(34-13-18-9-5-3-6-10-18)23(35-14-19-11-7-4-8-12-19)24(37-20)38-25(30)26(27,28)29/h3-12,20-24,30H,13-15H2,1-2H3/b30-25+/t20-,21+,22+,23-,24?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 588.87 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11858569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).