methyl 2-[[(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate

C27H25Cl3N2O9 — CID 139255538

About methyl 2-[[(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate

methyl 2-[[(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate (PubChem CID 139255538) has the molecular formula C27H25Cl3N2O9 and a molecular weight of 627.86 g/mol. Its IUPAC name is methyl 2-[[(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate
• PubChem CID: 139255538
• Molecular Formula: C27H25Cl3N2O9
• Molecular Weight: 627.86 g/mol
• Exact Mass: 626.06
• IUPAC Name: methyl 2-[[(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate
• SMILES: [H]/N=C(/O[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(C)C(=O)OC)[C@H]1N1C(=O)c2ccccc2C1=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C27H25Cl3N2O9/c1-13(23(35)36-2)38-20-18(32-21(33)15-10-6-7-11-16(15)22(32)34)25(41-26(31)27(28,29)30)39-17-12-37-24(40-19(17)20)14-8-4-3-5-9-14/h3-11,13,17-20,24-25,31H,12H2,1-2H3/b31-26+/t13?,17-,18-,19-,20-,24-,25+/m1/s1
• InChIKey: HNKUFSCKIKQBPX-HZIJLXLOSA-N
• XLogP: 3.80
• TPSA: 133.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.86
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate?

The IUPAC name of methyl 2-[[(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate (CID 139255538) is methyl 2-[[(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate.

What is the SMILES notation for methyl 2-[[(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate?

The canonical SMILES for methyl 2-[[(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate is [H]/N=C(/O[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(C)C(=O)OC)[C@H]1N1C(=O)c2ccccc2C1=O)C(Cl)(Cl)Cl.

What is the InChIKey of methyl 2-[[(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate?

The InChIKey is HNKUFSCKIKQBPX-HZIJLXLOSA-N. The full InChI is InChI=1S/C27H25Cl3N2O9/c1-13(23(35)36-2)38-20-18(32-21(33)15-10-6-7-11-16(15)22(32)34)25(41-26(31)27(28,29)30)39-17-12-37-24(40-19(17)20)14-8-4-3-5-9-14/h3-11,13,17-20,24-25,31H,12H2,1-2H3/b31-26+/t13?,17-,18-,19-,20-,24-,25+/m1/s1.

What are the key properties of methyl 2-[[(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate?

methyl 2-[[(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate has a molecular weight of 627.86 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2R,4aR,6S,7R,8R,8aS)-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoate is sourced from PubChem (CID 139255538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).