2,2,2-trichloro-N-[(3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetamide

C29H30Cl3NO5 — CID 67636668

About 2,2,2-trichloro-N-[(3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetamide

2,2,2-trichloro-N-[(3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetamide (PubChem CID 67636668) has the molecular formula C29H30Cl3NO5 and a molecular weight of 578.92 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[(3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[(3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetamide
• PubChem CID: 67636668
• Molecular Formula: C29H30Cl3NO5
• Molecular Weight: 578.92 g/mol
• Exact Mass: 577.12
• IUPAC Name: 2,2,2-trichloro-N-[(3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetamide
• SMILES: C[C@H]1OC(NC(=O)C(Cl)(Cl)Cl)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C29H30Cl3NO5/c1-20-24(35-17-21-11-5-2-6-12-21)25(36-18-22-13-7-3-8-14-22)26(37-19-23-15-9-4-10-16-23)27(38-20)33-28(34)29(30,31)32/h2-16,20,24-27H,17-19H2,1H3,(H,33,34)/t20-,24+,25+,26-,27?/m1/s1
• InChIKey: BDRFQQHUZZJZEA-IBOMKHEGSA-N
• XLogP: 5.97
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.92
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[(3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[(3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetamide (CID 67636668) is 2,2,2-trichloro-N-[(3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetamide.

What is the SMILES notation for 2,2,2-trichloro-N-[(3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetamide?

The canonical SMILES for 2,2,2-trichloro-N-[(3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetamide is C[C@H]1OC(NC(=O)C(Cl)(Cl)Cl)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of 2,2,2-trichloro-N-[(3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetamide?

The InChIKey is BDRFQQHUZZJZEA-IBOMKHEGSA-N. The full InChI is InChI=1S/C29H30Cl3NO5/c1-20-24(35-17-21-11-5-2-6-12-21)25(36-18-22-13-7-3-8-14-22)26(37-19-23-15-9-4-10-16-23)27(38-20)33-28(34)29(30,31)32/h2-16,20,24-27H,17-19H2,1H3,(H,33,34)/t20-,24+,25+,26-,27?/m1/s1.

What are the key properties of 2,2,2-trichloro-N-[(3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetamide?

2,2,2-trichloro-N-[(3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetamide has a molecular weight of 578.92 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-N-[(3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetamide is sourced from PubChem (CID 67636668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).