[(3R,7S)-2,3,5-tribenzoyloxy-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-4-yl]methyl benzoate

C37H28Cl3NO10 — CID 146802161

About [(3R,7S)-2,3,5-tribenzoyloxy-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-4-yl]methyl benzoate

[(3R,7S)-2,3,5-tribenzoyloxy-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-4-yl]methyl benzoate (PubChem CID 146802161) has the molecular formula C37H28Cl3NO10 and a molecular weight of 752.99 g/mol. Its IUPAC name is [(3R,7S)-2,3,5-tribenzoyloxy-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-4-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3R,7S)-2,3,5-tribenzoyloxy-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-4-yl]methyl benzoate
• PubChem CID: 146802161
• Molecular Formula: C37H28Cl3NO10
• Molecular Weight: 752.99 g/mol
• Exact Mass: 751.08
• IUPAC Name: [(3R,7S)-2,3,5-tribenzoyloxy-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-4-yl]methyl benzoate
• SMILES: [H]/N=C(/O[C@H]1OC2(OC(=O)c3ccccc3)C1C(OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C2COC(=O)c1ccccc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C37H28Cl3NO10/c38-37(39,40)35(41)49-34-27-29(48-32(44)24-17-9-3-10-18-24)28(47-31(43)23-15-7-2-8-16-23)26(21-46-30(42)22-13-5-1-6-14-22)36(27,51-34)50-33(45)25-19-11-4-12-20-25/h1-20,26-29,34,41H,21H2/b41-35+/t26?,27?,28-,29?,34+,36?/m1/s1
• InChIKey: RYCWQICEEPOPNA-XJPPXORDSA-N
• XLogP: 6.81
• TPSA: 147.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.99
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of [(3R,7S)-2,3,5-tribenzoyloxy-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-4-yl]methyl benzoate?

The IUPAC name of [(3R,7S)-2,3,5-tribenzoyloxy-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-4-yl]methyl benzoate (CID 146802161) is [(3R,7S)-2,3,5-tribenzoyloxy-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-4-yl]methyl benzoate.

What is the SMILES notation for [(3R,7S)-2,3,5-tribenzoyloxy-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-4-yl]methyl benzoate?

The canonical SMILES for [(3R,7S)-2,3,5-tribenzoyloxy-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-4-yl]methyl benzoate is [H]/N=C(/O[C@H]1OC2(OC(=O)c3ccccc3)C1C(OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C2COC(=O)c1ccccc1)C(Cl)(Cl)Cl.

What is the InChIKey of [(3R,7S)-2,3,5-tribenzoyloxy-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-4-yl]methyl benzoate?

The InChIKey is RYCWQICEEPOPNA-XJPPXORDSA-N. The full InChI is InChI=1S/C37H28Cl3NO10/c38-37(39,40)35(41)49-34-27-29(48-32(44)24-17-9-3-10-18-24)28(47-31(43)23-15-7-2-8-16-23)26(21-46-30(42)22-13-5-1-6-14-22)36(27,51-34)50-33(45)25-19-11-4-12-20-25/h1-20,26-29,34,41H,21H2/b41-35+/t26?,27?,28-,29?,34+,36?/m1/s1.

What are the key properties of [(3R,7S)-2,3,5-tribenzoyloxy-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-4-yl]methyl benzoate?

[(3R,7S)-2,3,5-tribenzoyloxy-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-4-yl]methyl benzoate has a molecular weight of 752.99 g/mol, XLogP of 6.81, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,7S)-2,3,5-tribenzoyloxy-7-(2,2,2-trichloroethanimidoyl)oxy-6-oxabicyclo[3.2.0]heptan-4-yl]methyl benzoate is sourced from PubChem (CID 146802161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).