[(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate

C32H28Cl3NO9 — CID 11193229

IUPAC[(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
SMILES[H]/N=C(/O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OCC=C)[C@@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C32H28Cl3NO9/c1-2-18-40-25-24(43-28(38)21-14-8-4-9-15-21)23(19-41-27(37)20-12-6-3-7-13-20)42-30(45-31(36)32(33,34)35)26(25)44-29(39)22-16-10-5-11-17-22/h2-17,23-26,30,36H,1,18-19H2/b36-31+/t23-,24-,25+,26+,30-/m1/s1
InChIKeyKJZNKLZPQXXGDH-GCOZBJNISA-N
MW676.93 g/mol
LogP5.95
Rot. Bonds11

About [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate (PubChem CID 11193229) has the molecular formula C32H28Cl3NO9 and a molecular weight of 676.93 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
PubChem CID11193229
Molecular FormulaC32H28Cl3NO9
Molecular Weight676.93 g/mol
Exact Mass675.08
IUPAC Name[(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate
SMILES[H]/N=C(/O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OCC=C)[C@@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C32H28Cl3NO9/c1-2-18-40-25-24(43-28(38)21-14-8-4-9-15-21)23(19-41-27(37)20-12-6-3-7-13-20)42-30(45-31(36)32(33,34)35)26(25)44-29(39)22-16-10-5-11-17-22/h2-17,23-26,30,36H,1,18-19H2/b36-31+/t23-,24-,25+,26+,30-/m1/s1
InChIKeyKJZNKLZPQXXGDH-GCOZBJNISA-N
XLogP5.95
TPSA130.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.93
LogP ≤ 55.95
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate (CID 11193229) is [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate is [H]/N=C(/O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OCC=C)[C@@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate?
The InChIKey is KJZNKLZPQXXGDH-GCOZBJNISA-N. The full InChI is InChI=1S/C32H28Cl3NO9/c1-2-18-40-25-24(43-28(38)21-14-8-4-9-15-21)23(19-41-27(37)20-12-6-3-7-13-20)42-30(45-31(36)32(33,34)35)26(25)44-29(39)22-16-10-5-11-17-22/h2-17,23-26,30,36H,1,18-19H2/b36-31+/t23-,24-,25+,26+,30-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate?
[(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate has a molecular weight of 676.93 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 11193229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).