[(2R,3R,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate

C49H78Cl3NO18 — CID 102354592

About [(2R,3R,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 102354592) has the molecular formula C49H78Cl3NO18 and a molecular weight of 1075.51 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 102354592
• Molecular Formula: C49H78Cl3NO18
• Molecular Weight: 1075.51 g/mol
• Exact Mass: 1073.43
• IUPAC Name: [(2R,3R,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: [H]/N=C(/O[C@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](O[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]2OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C)C(Cl)(Cl)Cl
• InChI: InChI=1S/C49H78Cl3NO18/c1-42(2,3)35(54)61-22-24-26(28(67-38(57)45(10,11)12)31(70-41(60)48(19,20)21)33(64-24)71-34(53)49(50,51)52)65-32-30(69-40(59)47(16,17)18)29(68-39(58)46(13,14)15)27(66-37(56)44(7,8)9)25(63-32)23-62-36(55)43(4,5)6/h24-33,53H,22-23H2,1-21H3/b53-34+/t24-,25-,26-,27-,28+,29+,30-,31-,32+,33-/m1/s1
• InChIKey: JYWWKEIGCHMJIJ-FHRKOVIJSA-N
• XLogP: 8.15
• TPSA: 244.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.51
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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,3R,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate (CID 102354592) is [(2R,3R,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate is [H]/N=C(/O[C@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](O[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]2OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C)C(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is JYWWKEIGCHMJIJ-FHRKOVIJSA-N. The full InChI is InChI=1S/C49H78Cl3NO18/c1-42(2,3)35(54)61-22-24-26(28(67-38(57)45(10,11)12)31(70-41(60)48(19,20)21)33(64-24)71-34(53)49(50,51)52)65-32-30(69-40(59)47(16,17)18)29(68-39(58)46(13,14)15)27(66-37(56)44(7,8)9)25(63-32)23-62-36(55)43(4,5)6/h24-33,53H,22-23H2,1-21H3/b53-34+/t24-,25-,26-,27-,28+,29+,30-,31-,32+,33-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3R,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 1075.51 g/mol, XLogP of 8.15, 12 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102354592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).