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

C16H21Cl3N2O9 — CID 134878410

IUPAC[(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-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(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C16H21Cl3N2O9/c1-6(22)21-11-13(28-9(4)25)12(27-8(3)24)10(5-26-7(2)23)29-14(11)30-15(20)16(17,18)19/h10-14,20H,5H2,1-4H3,(H,21,22)/b20-15+/t10-,11+,12-,13-,14-/m1/s1
InChIKeyGVPBSWRXDCSWNJ-OTCMNUGASA-N
MW491.71 g/mol
LogP1.01
Rot. Bonds6

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

[(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 134878410) has the molecular formula C16H21Cl3N2O9 and a molecular weight of 491.71 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
PubChem CID134878410
Molecular FormulaC16H21Cl3N2O9
Molecular Weight491.71 g/mol
Exact Mass490.03
IUPAC Name[(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-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(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C16H21Cl3N2O9/c1-6(22)21-11-13(28-9(4)25)12(27-8(3)24)10(5-26-7(2)23)29-14(11)30-15(20)16(17,18)19/h10-14,20H,5H2,1-4H3,(H,21,22)/b20-15+/t10-,11+,12-,13-,14-/m1/s1
InChIKeyGVPBSWRXDCSWNJ-OTCMNUGASA-N
XLogP1.01
TPSA150.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.71
LogP ≤ 51.01
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,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 134878410) is [(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-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(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The InChIKey is GVPBSWRXDCSWNJ-OTCMNUGASA-N. The full InChI is InChI=1S/C16H21Cl3N2O9/c1-6(22)21-11-13(28-9(4)25)12(27-8(3)24)10(5-26-7(2)23)29-14(11)30-15(20)16(17,18)19/h10-14,20H,5H2,1-4H3,(H,21,22)/b20-15+/t10-,11+,12-,13-,14-/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 491.71 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 134878410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).