[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-[(Z)-prop-1-enoxy]-2-(trityloxymethyl)oxan-3-yl] acetate

C34H37NO8 — CID 11456057

About [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-[(Z)-prop-1-enoxy]-2-(trityloxymethyl)oxan-3-yl] acetate

[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-[(Z)-prop-1-enoxy]-2-(trityloxymethyl)oxan-3-yl] acetate (PubChem CID 11456057) has the molecular formula C34H37NO8 and a molecular weight of 587.67 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-[(Z)-prop-1-enoxy]-2-(trityloxymethyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-[(Z)-prop-1-enoxy]-2-(trityloxymethyl)oxan-3-yl] acetate
• PubChem CID: 11456057
• Molecular Formula: C34H37NO8
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.25
• IUPAC Name: [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-[(Z)-prop-1-enoxy]-2-(trityloxymethyl)oxan-3-yl] acetate
• SMILES: C/C=C\O[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
• InChI: InChI=1S/C34H37NO8/c1-5-21-39-33-30(35-23(2)36)32(42-25(4)38)31(41-24(3)37)29(43-33)22-40-34(26-15-9-6-10-16-26,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h5-21,29-33H,22H2,1-4H3,(H,35,36)/b21-5-/t29-,30-,31-,32-,33-/m1/s1
• InChIKey: DHRKTSKRFFMWBG-VIFFUVDASA-N
• XLogP: 4.64
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-[(Z)-prop-1-enoxy]-2-(trityloxymethyl)oxan-3-yl] acetate?

The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-[(Z)-prop-1-enoxy]-2-(trityloxymethyl)oxan-3-yl] acetate (CID 11456057) is [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-[(Z)-prop-1-enoxy]-2-(trityloxymethyl)oxan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-[(Z)-prop-1-enoxy]-2-(trityloxymethyl)oxan-3-yl] acetate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-[(Z)-prop-1-enoxy]-2-(trityloxymethyl)oxan-3-yl] acetate is C/C=C\O[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-[(Z)-prop-1-enoxy]-2-(trityloxymethyl)oxan-3-yl] acetate?

The InChIKey is DHRKTSKRFFMWBG-VIFFUVDASA-N. The full InChI is InChI=1S/C34H37NO8/c1-5-21-39-33-30(35-23(2)36)32(42-25(4)38)31(41-24(3)37)29(43-33)22-40-34(26-15-9-6-10-16-26,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h5-21,29-33H,22H2,1-4H3,(H,35,36)/b21-5-/t29-,30-,31-,32-,33-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-[(Z)-prop-1-enoxy]-2-(trityloxymethyl)oxan-3-yl] acetate?

[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-[(Z)-prop-1-enoxy]-2-(trityloxymethyl)oxan-3-yl] acetate has a molecular weight of 587.67 g/mol, XLogP of 4.64, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-[(Z)-prop-1-enoxy]-2-(trityloxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 11456057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).