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

C36H48Cl3NO22 — CID 102389814

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

[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 102389814) has the molecular formula C36H48Cl3NO22 and a molecular weight of 953.12 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 102389814
• Molecular Formula: C36H48Cl3NO22
• Molecular Weight: 953.12 g/mol
• Exact Mass: 951.17
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-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]1O[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](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C36H48Cl3NO22/c1-12-23(52-15(4)42)26(55-18(7)45)29(58-21(10)48)32(50-12)60-30-27(56-19(8)46)24(53-16(5)43)13(2)51-33(30)61-31-28(57-20(9)47)25(54-17(6)44)22(11-49-14(3)41)59-34(31)62-35(40)36(37,38)39/h12-13,22-34,40H,11H2,1-10H3/b40-35+/t12-,13-,22+,23-,24-,25-,26+,27+,28-,29+,30+,31+,32-,33-,34+/m0/s1
• InChIKey: FJKWYDDBDBRSHN-UFWTWHFQSA-N
• XLogP: 1.42
• TPSA: 289.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.12
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

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

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 102389814) is [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

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

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

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

The InChIKey is FJKWYDDBDBRSHN-UFWTWHFQSA-N. The full InChI is InChI=1S/C36H48Cl3NO22/c1-12-23(52-15(4)42)26(55-18(7)45)29(58-21(10)48)32(50-12)60-30-27(56-19(8)46)24(53-16(5)43)13(2)51-33(30)61-31-28(57-20(9)47)25(54-17(6)44)22(11-49-14(3)41)59-34(31)62-35(40)36(37,38)39/h12-13,22-34,40H,11H2,1-10H3/b40-35+/t12-,13-,22+,23-,24-,25-,26+,27+,28-,29+,30+,31+,32-,33-,34+/m0/s1.

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

[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 953.12 g/mol, XLogP of 1.42, 14 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methyl-3-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 102389814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).