[(3S,6R)-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate

C17H20Cl6N2O10 — CID 135011700

IUPAC[(3S,6R)-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
SMILES[H]/N=C(/O[C@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1NC(=O)OCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C17H20Cl6N2O10/c1-6(26)30-4-9-11(32-7(2)27)12(33-8(3)28)10(25-15(29)31-5-16(18,19)20)13(34-9)35-14(24)17(21,22)23/h9-13,24H,4-5H2,1-3H3,(H,25,29)/b24-14+/t9?,10?,11-,12?,13-/m1/s1
InChIKeyJBCOLAJDSXMASE-IWGSRMSZSA-N
MW625.07 g/mol
LogP2.97
Rot. Bonds7

About [(3S,6R)-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate

[(3S,6R)-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate (PubChem CID 135011700) has the molecular formula C17H20Cl6N2O10 and a molecular weight of 625.07 g/mol. Its IUPAC name is [(3S,6R)-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6R)-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
PubChem CID135011700
Molecular FormulaC17H20Cl6N2O10
Molecular Weight625.07 g/mol
Exact Mass621.92
IUPAC Name[(3S,6R)-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
SMILES[H]/N=C(/O[C@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1NC(=O)OCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C17H20Cl6N2O10/c1-6(26)30-4-9-11(32-7(2)27)12(33-8(3)28)10(25-15(29)31-5-16(18,19)20)13(34-9)35-14(24)17(21,22)23/h9-13,24H,4-5H2,1-3H3,(H,25,29)/b24-14+/t9?,10?,11-,12?,13-/m1/s1
InChIKeyJBCOLAJDSXMASE-IWGSRMSZSA-N
XLogP2.97
TPSA159.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.07
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

Analyze [(3S,6R)-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6R)-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate (CID 135011700) is [(3S,6R)-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6R)-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6R)-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate is [H]/N=C(/O[C@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C1NC(=O)OCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of [(3S,6R)-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The InChIKey is JBCOLAJDSXMASE-IWGSRMSZSA-N. The full InChI is InChI=1S/C17H20Cl6N2O10/c1-6(26)30-4-9-11(32-7(2)27)12(33-8(3)28)10(25-15(29)31-5-16(18,19)20)13(34-9)35-14(24)17(21,22)23/h9-13,24H,4-5H2,1-3H3,(H,25,29)/b24-14+/t9?,10?,11-,12?,13-/m1/s1.
What are the key properties of [(3S,6R)-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
[(3S,6R)-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate has a molecular weight of 625.07 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 135011700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).