benzyl (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(trityloxymethyl)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate

C42H41Cl3N4O11 — CID 10819487

About benzyl (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(trityloxymethyl)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate

benzyl (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(trityloxymethyl)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate (PubChem CID 10819487) has the molecular formula C42H41Cl3N4O11 and a molecular weight of 884.17 g/mol. Its IUPAC name is benzyl (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(trityloxymethyl)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(trityloxymethyl)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
• PubChem CID: 10819487
• Molecular Formula: C42H41Cl3N4O11
• Molecular Weight: 884.17 g/mol
• Exact Mass: 882.18
• IUPAC Name: benzyl (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(trityloxymethyl)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
• SMILES: CC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@@H](OC[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)OCc2ccccc2)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1OC(C)=O
• InChI: InChI=1S/C42H41Cl3N4O11/c1-27(50)58-36-34(25-57-42(30-17-9-4-10-18-30,31-19-11-5-12-20-31)32-21-13-6-14-22-32)60-39(35(48-49-46)37(36)59-28(2)51)55-24-33(47-40(53)56-26-41(43,44)45)38(52)54-23-29-15-7-3-8-16-29/h3-22,33-37,39H,23-26H2,1-2H3,(H,47,53)/t33-,34+,35+,36-,37+,39-/m0/s1
• InChIKey: DDEJHQXPZZSOAC-GITHIUCRSA-N
• XLogP: 7.49
• TPSA: 193.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.17
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(trityloxymethyl)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?

The IUPAC name of benzyl (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(trityloxymethyl)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate (CID 10819487) is benzyl (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(trityloxymethyl)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate.

What is the SMILES notation for benzyl (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(trityloxymethyl)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?

The canonical SMILES for benzyl (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(trityloxymethyl)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate is CC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@@H](OC[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)OCc2ccccc2)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1OC(C)=O.

What is the InChIKey of benzyl (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(trityloxymethyl)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?

The InChIKey is DDEJHQXPZZSOAC-GITHIUCRSA-N. The full InChI is InChI=1S/C42H41Cl3N4O11/c1-27(50)58-36-34(25-57-42(30-17-9-4-10-18-30,31-19-11-5-12-20-31)32-21-13-6-14-22-32)60-39(35(48-49-46)37(36)59-28(2)51)55-24-33(47-40(53)56-26-41(43,44)45)38(52)54-23-29-15-7-3-8-16-29/h3-22,33-37,39H,23-26H2,1-2H3,(H,47,53)/t33-,34+,35+,36-,37+,39-/m0/s1.

What are the key properties of benzyl (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(trityloxymethyl)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate?

benzyl (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(trityloxymethyl)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate has a molecular weight of 884.17 g/mol, XLogP of 7.49, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(trityloxymethyl)oxan-2-yl]oxy-2-(2,2,2-trichloroethoxycarbonylamino)propanoate is sourced from PubChem (CID 10819487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).