[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxyoxan-3-yl] acetate

C33H44Cl3NO20 — CID 72735551

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

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxyoxan-3-yl] acetate (PubChem CID 72735551) has the molecular formula C33H44Cl3NO20 and a molecular weight of 881.06 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxyoxan-3-yl] acetate
• PubChem CID: 72735551
• Molecular Formula: C33H44Cl3NO20
• Molecular Weight: 881.06 g/mol
• Exact Mass: 879.15
• IUPAC Name: [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxyoxan-3-yl] acetate
• SMILES: [H]/N=C(/O[C@H]1O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C33H44Cl3NO20/c1-11-21(49-14(4)39)24(51-16(6)41)28(31(47-11)57-32(37)33(34,35)36)56-30-27(54-19(9)44)25(52-17(7)42)22(12(2)46-30)55-29-26(53-18(8)43)23(50-15(5)40)20(10-45-29)48-13(3)38/h11-12,20-31,37H,10H2,1-9H3/b37-32+/t11-,12+,20-,21+,22+,23+,24+,25-,26-,27-,28-,29+,30+,31-/m1/s1
• InChIKey: FZBYQTGRESOKIE-SXPAFYMWSA-N
• XLogP: 1.49
• TPSA: 263.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.06
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

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,4S,5R,6S)-4,5-diacetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxyoxan-3-yl] acetate?

The IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxyoxan-3-yl] acetate (CID 72735551) is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxyoxan-3-yl] acetate.

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

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

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

The InChIKey is FZBYQTGRESOKIE-SXPAFYMWSA-N. The full InChI is InChI=1S/C33H44Cl3NO20/c1-11-21(49-14(4)39)24(51-16(6)41)28(31(47-11)57-32(37)33(34,35)36)56-30-27(54-19(9)44)25(52-17(7)42)22(12(2)46-30)55-29-26(53-18(8)43)23(50-15(5)40)20(10-45-29)48-13(3)38/h11-12,20-31,37H,10H2,1-9H3/b37-32+/t11-,12+,20-,21+,22+,23+,24+,25-,26-,27-,28-,29+,30+,31-/m1/s1.

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

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxyoxan-3-yl] acetate has a molecular weight of 881.06 g/mol, XLogP of 1.49, 12 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 72735551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).