[(2R,3S,4R,5R,6R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-6-methoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate

C19H30Cl3NO8 — CID 10767905

About [(2R,3S,4R,5R,6R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-6-methoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4R,5R,6R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-6-methoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10767905) has the molecular formula C19H30Cl3NO8 and a molecular weight of 506.81 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-6-methoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-6-methoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 10767905
• Molecular Formula: C19H30Cl3NO8
• Molecular Weight: 506.81 g/mol
• Exact Mass: 505.10
• IUPAC Name: [(2R,3S,4R,5R,6R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-6-methoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CO[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](O)[C@H](OC(=O)C(C)(C)C)[C@H]1NC(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C19H30Cl3NO8/c1-17(2,3)15(26)29-8-9-11(24)12(31-16(27)18(4,5)6)10(13(28-7)30-9)23-14(25)19(20,21)22/h9-13,24H,8H2,1-7H3,(H,23,25)/t9-,10-,11-,12-,13-/m1/s1
• InChIKey: MTBNXVMNBDDBMI-SYLRKERUSA-N
• XLogP: 2.12
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.81
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-6-methoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3S,4R,5R,6R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-6-methoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 10767905) is [(2R,3S,4R,5R,6R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-6-methoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-6-methoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-6-methoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate is CO[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](O)[C@H](OC(=O)C(C)(C)C)[C@H]1NC(=O)C(Cl)(Cl)Cl.

What is the InChIKey of [(2R,3S,4R,5R,6R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-6-methoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is MTBNXVMNBDDBMI-SYLRKERUSA-N. The full InChI is InChI=1S/C19H30Cl3NO8/c1-17(2,3)15(26)29-8-9-11(24)12(31-16(27)18(4,5)6)10(13(28-7)30-9)23-14(25)19(20,21)22/h9-13,24H,8H2,1-7H3,(H,23,25)/t9-,10-,11-,12-,13-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-6-methoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3S,4R,5R,6R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-6-methoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 506.81 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-6-methoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10767905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).