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

C17H22Cl3NO11 — CID 10875042

IUPAC[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OC(C)=O)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H22Cl3NO11/c1-7(22)27-5-11-13(29-8(2)23)14(30-9(3)24)12(15(32-11)31-10(4)25)21-16(26)28-6-17(18,19)20/h11-15H,5-6H2,1-4H3,(H,21,26)/t11-,12-,13-,14-,15?/m1/s1
InChIKeyLREZJCUWSKPMMD-AVBXVCIKSA-N
MW522.72 g/mol
LogP1.17
Rot. Bonds7

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

[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate (PubChem CID 10875042) has the molecular formula C17H22Cl3NO11 and a molecular weight of 522.72 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
PubChem CID10875042
Molecular FormulaC17H22Cl3NO11
Molecular Weight522.72 g/mol
Exact Mass521.03
IUPAC Name[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(OC(C)=O)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H22Cl3NO11/c1-7(22)27-5-11-13(29-8(2)23)14(30-9(3)24)12(15(32-11)31-10(4)25)21-16(26)28-6-17(18,19)20/h11-15H,5-6H2,1-4H3,(H,21,26)/t11-,12-,13-,14-,15?/m1/s1
InChIKeyLREZJCUWSKPMMD-AVBXVCIKSA-N
XLogP1.17
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.72
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate (CID 10875042) is [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The InChIKey is LREZJCUWSKPMMD-AVBXVCIKSA-N. The full InChI is InChI=1S/C17H22Cl3NO11/c1-7(22)27-5-11-13(29-8(2)23)14(30-9(3)24)12(15(32-11)31-10(4)25)21-16(26)28-6-17(18,19)20/h11-15H,5-6H2,1-4H3,(H,21,26)/t11-,12-,13-,14-,15?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate has a molecular weight of 522.72 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 10875042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).