[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-[(1,3-dioxoisoindol-2-yl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

C22H22Cl3N3O10 — CID 101224526

About [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-[(1,3-dioxoisoindol-2-yl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-[(1,3-dioxoisoindol-2-yl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 101224526) has the molecular formula C22H22Cl3N3O10 and a molecular weight of 594.79 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-[(1,3-dioxoisoindol-2-yl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-[(1,3-dioxoisoindol-2-yl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 101224526
• Molecular Formula: C22H22Cl3N3O10
• Molecular Weight: 594.79 g/mol
• Exact Mass: 593.04
• IUPAC Name: [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-[(1,3-dioxoisoindol-2-yl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
• SMILES: [H]/N=C(/O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NN1C(=O)c2ccccc2C1=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C22H22Cl3N3O10/c1-9(29)34-8-14-16(35-10(2)30)17(36-11(3)31)15(20(37-14)38-21(26)22(23,24)25)27-28-18(32)12-6-4-5-7-13(12)19(28)33/h4-7,14-17,20,26-27H,8H2,1-3H3/b26-21+/t14-,15-,16-,17-,20+/m1/s1
• InChIKey: WEESBTFAPKKAMF-RLQZLQMJSA-N
• XLogP: 1.67
• TPSA: 170.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.79
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-[(1,3-dioxoisoindol-2-yl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-[(1,3-dioxoisoindol-2-yl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 101224526) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-[(1,3-dioxoisoindol-2-yl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-[(1,3-dioxoisoindol-2-yl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-[(1,3-dioxoisoindol-2-yl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is [H]/N=C(/O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NN1C(=O)c2ccccc2C1=O)C(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-[(1,3-dioxoisoindol-2-yl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

The InChIKey is WEESBTFAPKKAMF-RLQZLQMJSA-N. The full InChI is InChI=1S/C22H22Cl3N3O10/c1-9(29)34-8-14-16(35-10(2)30)17(36-11(3)31)15(20(37-14)38-21(26)22(23,24)25)27-28-18(32)12-6-4-5-7-13(12)19(28)33/h4-7,14-17,20,26-27H,8H2,1-3H3/b26-21+/t14-,15-,16-,17-,20+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-[(1,3-dioxoisoindol-2-yl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-[(1,3-dioxoisoindol-2-yl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 594.79 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-[(1,3-dioxoisoindol-2-yl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 101224526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).