[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(4-fluorophenyl)methylideneamino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

C21H22Cl3FN2O8 — CID 139255488

IUPAC[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(4-fluorophenyl)methylideneamino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1/N=C/c1ccc(F)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C21H22Cl3FN2O8/c1-10(28)31-9-15-17(32-11(2)29)18(33-12(3)30)16(19(34-15)35-20(26)21(22,23)24)27-8-13-4-6-14(25)7-5-13/h4-8,15-19,26H,9H2,1-3H3/b26-20+,27-8+/t15-,16-,17-,18-,19-/m1/s1
InChIKeyAWYPTYLTIAMFKQ-JPWUUIOCSA-N
MW555.77 g/mol
LogP3.13
Rot. Bonds7

About [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(4-fluorophenyl)methylideneamino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(4-fluorophenyl)methylideneamino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 139255488) has the molecular formula C21H22Cl3FN2O8 and a molecular weight of 555.77 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(4-fluorophenyl)methylideneamino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(4-fluorophenyl)methylideneamino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
PubChem CID139255488
Molecular FormulaC21H22Cl3FN2O8
Molecular Weight555.77 g/mol
Exact Mass554.04
IUPAC Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(4-fluorophenyl)methylideneamino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1/N=C/c1ccc(F)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C21H22Cl3FN2O8/c1-10(28)31-9-15-17(32-11(2)29)18(33-12(3)30)16(19(34-15)35-20(26)21(22,23)24)27-8-13-4-6-14(25)7-5-13/h4-8,15-19,26H,9H2,1-3H3/b26-20+,27-8+/t15-,16-,17-,18-,19-/m1/s1
InChIKeyAWYPTYLTIAMFKQ-JPWUUIOCSA-N
XLogP3.13
TPSA133.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.77
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,4R,5R,6R)-3,4-diacetyloxy-5-[(4-fluorophenyl)methylideneamino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(4-fluorophenyl)methylideneamino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 139255488) is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(4-fluorophenyl)methylideneamino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(4-fluorophenyl)methylideneamino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(4-fluorophenyl)methylideneamino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is [H]/N=C(/O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1/N=C/c1ccc(F)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(4-fluorophenyl)methylideneamino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The InChIKey is AWYPTYLTIAMFKQ-JPWUUIOCSA-N. The full InChI is InChI=1S/C21H22Cl3FN2O8/c1-10(28)31-9-15-17(32-11(2)29)18(33-12(3)30)16(19(34-15)35-20(26)21(22,23)24)27-8-13-4-6-14(25)7-5-13/h4-8,15-19,26H,9H2,1-3H3/b26-20+,27-8+/t15-,16-,17-,18-,19-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(4-fluorophenyl)methylideneamino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(4-fluorophenyl)methylideneamino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 555.77 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(4-fluorophenyl)methylideneamino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 139255488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).