[(2R,4S,5R)-2-[[(3R,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate

C23H36Cl3NO8 — CID 58473199

About [(2R,4S,5R)-2-[[(3R,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate

[(2R,4S,5R)-2-[[(3R,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate (PubChem CID 58473199) has the molecular formula C23H36Cl3NO8 and a molecular weight of 560.90 g/mol. Its IUPAC name is [(2R,4S,5R)-2-[[(3R,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-2-[[(3R,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
• PubChem CID: 58473199
• Molecular Formula: C23H36Cl3NO8
• Molecular Weight: 560.90 g/mol
• Exact Mass: 559.15
• IUPAC Name: [(2R,4S,5R)-2-[[(3R,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
• SMILES: [H]/N=C(/O[C@@H]1OC(CO[C@@H]2OC(CC)[C@H](C)[C@H](C)C2OC(C)=O)[C@H](C)[C@H](C)C1OC(C)=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C23H36Cl3NO8/c1-8-16-10(2)12(4)18(31-14(6)28)20(33-16)30-9-17-11(3)13(5)19(32-15(7)29)21(34-17)35-22(27)23(24,25)26/h10-13,16-21,27H,8-9H2,1-7H3/b27-22+/t10-,11-,12+,13+,16?,17?,18?,19?,20-,21+/m1/s1
• InChIKey: VCMBUJVPJDYYMF-HCXUEYTESA-N
• XLogP: 4.63
• TPSA: 113.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.90
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-2-[[(3R,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate?

The IUPAC name of [(2R,4S,5R)-2-[[(3R,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate (CID 58473199) is [(2R,4S,5R)-2-[[(3R,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate.

What is the SMILES notation for [(2R,4S,5R)-2-[[(3R,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate?

The canonical SMILES for [(2R,4S,5R)-2-[[(3R,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate is [H]/N=C(/O[C@@H]1OC(CO[C@@H]2OC(CC)[C@H](C)[C@H](C)C2OC(C)=O)[C@H](C)[C@H](C)C1OC(C)=O)C(Cl)(Cl)Cl.

What is the InChIKey of [(2R,4S,5R)-2-[[(3R,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate?

The InChIKey is VCMBUJVPJDYYMF-HCXUEYTESA-N. The full InChI is InChI=1S/C23H36Cl3NO8/c1-8-16-10(2)12(4)18(31-14(6)28)20(33-16)30-9-17-11(3)13(5)19(32-15(7)29)21(34-17)35-22(27)23(24,25)26/h10-13,16-21,27H,8-9H2,1-7H3/b27-22+/t10-,11-,12+,13+,16?,17?,18?,19?,20-,21+/m1/s1.

What are the key properties of [(2R,4S,5R)-2-[[(3R,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate?

[(2R,4S,5R)-2-[[(3R,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 560.90 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-2-[[(3R,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 58473199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).