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

C16H18Cl6N2O9 — CID 11114634

IUPAC[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]-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]1NC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C16H18Cl6N2O9/c1-5(25)29-4-8-10(30-6(2)26)11(31-7(3)27)9(24-14(28)16(20,21)22)12(32-8)33-13(23)15(17,18)19/h8-12,23H,4H2,1-3H3,(H,24,28)/b23-13+/t8-,9-,10-,11-,12-/m1/s1
InChIKeyIRYYFLMRFPICED-MDRPPGSRSA-N
MW595.04 g/mol
LogP2.36
Rot. Bonds6

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

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 11114634) has the molecular formula C16H18Cl6N2O9 and a molecular weight of 595.04 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
PubChem CID11114634
Molecular FormulaC16H18Cl6N2O9
Molecular Weight595.04 g/mol
Exact Mass591.91
IUPAC Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]-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]1NC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C16H18Cl6N2O9/c1-5(25)29-4-8-10(30-6(2)26)11(31-7(3)27)9(24-14(28)16(20,21)22)12(32-8)33-13(23)15(17,18)19/h8-12,23H,4H2,1-3H3,(H,24,28)/b23-13+/t8-,9-,10-,11-,12-/m1/s1
InChIKeyIRYYFLMRFPICED-MDRPPGSRSA-N
XLogP2.36
TPSA150.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.04
LogP ≤ 52.36
H-Bond Donors ≤ 52
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-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 11114634) is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]-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-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]-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]1NC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The InChIKey is IRYYFLMRFPICED-MDRPPGSRSA-N. The full InChI is InChI=1S/C16H18Cl6N2O9/c1-5(25)29-4-8-10(30-6(2)26)11(31-7(3)27)9(24-14(28)16(20,21)22)12(32-8)33-13(23)15(17,18)19/h8-12,23H,4H2,1-3H3,(H,24,28)/b23-13+/t8-,9-,10-,11-,12-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 595.04 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 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-[(2,2,2-trichloroacetyl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11114634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).