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

C17H20Cl6N2O10 — CID 73159296

IUPAC[3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
SMILES[H]/N=C(/OC1OC(COC(C)=O)C(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+
InChIKeyJBCOLAJDSXMASE-ZVHZXABRSA-N
MW625.07 g/mol
LogP2.97
Rot. Bonds7

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

[3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate (PubChem CID 73159296) has the molecular formula C17H20Cl6N2O10 and a molecular weight of 625.07 g/mol. Its IUPAC name is [3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
PubChem CID73159296
Molecular FormulaC17H20Cl6N2O10
Molecular Weight625.07 g/mol
Exact Mass621.92
IUPAC Name[3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
SMILES[H]/N=C(/OC1OC(COC(C)=O)C(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+
InChIKeyJBCOLAJDSXMASE-ZVHZXABRSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate (CID 73159296) is [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 [3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate is [H]/N=C(/OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(=O)OCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of [3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The InChIKey is JBCOLAJDSXMASE-ZVHZXABRSA-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+.
What are the key properties of [3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
[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 [3,4-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 73159296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).