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

C28H22Cl3NO8 — CID 11365485

IUPAC[(3R,4S,5R)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
SMILES[H]/N=C(/OC1OCC(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C28H22Cl3NO8/c29-28(30,31)27(32)40-26-22(39-25(35)19-14-8-3-9-15-19)21(38-24(34)18-12-6-2-7-13-18)20(16-36-26)37-23(33)17-10-4-1-5-11-17/h1-15,20-22,26,32H,16H2/b32-27+/t20?,21-,22+,26?/m0/s1
InChIKeyCTJJXLYHZINRRA-KBCYBPJGSA-N
MW606.84 g/mol
LogP5.38
Rot. Bonds7

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

[(3R,4S,5R)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate (PubChem CID 11365485) has the molecular formula C28H22Cl3NO8 and a molecular weight of 606.84 g/mol. Its IUPAC name is [(3R,4S,5R)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4S,5R)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
PubChem CID11365485
Molecular FormulaC28H22Cl3NO8
Molecular Weight606.84 g/mol
Exact Mass605.04
IUPAC Name[(3R,4S,5R)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate
SMILES[H]/N=C(/OC1OCC(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C28H22Cl3NO8/c29-28(30,31)27(32)40-26-22(39-25(35)19-14-8-3-9-15-19)21(38-24(34)18-12-6-2-7-13-18)20(16-36-26)37-23(33)17-10-4-1-5-11-17/h1-15,20-22,26,32H,16H2/b32-27+/t20?,21-,22+,26?/m0/s1
InChIKeyCTJJXLYHZINRRA-KBCYBPJGSA-N
XLogP5.38
TPSA121.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.84
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 [(3R,4S,5R)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?
The IUPAC name of [(3R,4S,5R)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate (CID 11365485) is [(3R,4S,5R)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate.
What is the SMILES notation for [(3R,4S,5R)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?
The canonical SMILES for [(3R,4S,5R)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate is [H]/N=C(/OC1OCC(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of [(3R,4S,5R)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?
The InChIKey is CTJJXLYHZINRRA-KBCYBPJGSA-N. The full InChI is InChI=1S/C28H22Cl3NO8/c29-28(30,31)27(32)40-26-22(39-25(35)19-14-8-3-9-15-19)21(38-24(34)18-12-6-2-7-13-18)20(16-36-26)37-23(33)17-10-4-1-5-11-17/h1-15,20-22,26,32H,16H2/b32-27+/t20?,21-,22+,26?/m0/s1.
What are the key properties of [(3R,4S,5R)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate?
[(3R,4S,5R)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate has a molecular weight of 606.84 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-4,5-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] benzoate is sourced from PubChem (CID 11365485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).