[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate

C51H54Cl3NO13 — CID 10920171

About [(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate

[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate (PubChem CID 10920171) has the molecular formula C51H54Cl3NO13 and a molecular weight of 995.35 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate
• PubChem CID: 10920171
• Molecular Formula: C51H54Cl3NO13
• Molecular Weight: 995.35 g/mol
• Exact Mass: 993.27
• IUPAC Name: [(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate
• SMILES: COc1ccc(O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3NC(=O)C(Cl)(Cl)Cl)[C@H](OCc3ccccc3)[C@@H]2OC(C)=O)cc1
• InChI: InChI=1S/C51H54Cl3NO13/c1-33(57)64-47-46(63-31-37-21-13-6-14-22-37)44(40(27-56)66-49(47)65-39-25-23-38(59-2)24-26-39)68-48-42(55-50(58)51(52,53)54)45(62-30-36-19-11-5-12-20-36)43(61-29-35-17-9-4-10-18-35)41(67-48)32-60-28-34-15-7-3-8-16-34/h3-26,40-49,56H,27-32H2,1-2H3,(H,55,58)/t40-,41-,42-,43+,44-,45-,46+,47+,48+,49+/m1/s1
• InChIKey: QEIBGLUZFUVCKF-VFASYKMHSA-N
• XLogP: 7.66
• TPSA: 158.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.35
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate (CID 10920171) is [(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate is COc1ccc(O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3NC(=O)C(Cl)(Cl)Cl)[C@H](OCc3ccccc3)[C@@H]2OC(C)=O)cc1.

What is the InChIKey of [(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate?

The InChIKey is QEIBGLUZFUVCKF-VFASYKMHSA-N. The full InChI is InChI=1S/C51H54Cl3NO13/c1-33(57)64-47-46(63-31-37-21-13-6-14-22-37)44(40(27-56)66-49(47)65-39-25-23-38(59-2)24-26-39)68-48-42(55-50(58)51(52,53)54)45(62-30-36-19-11-5-12-20-36)43(61-29-35-17-9-4-10-18-35)41(67-48)32-60-28-34-15-7-3-8-16-34/h3-26,40-49,56H,27-32H2,1-2H3,(H,55,58)/t40-,41-,42-,43+,44-,45-,46+,47+,48+,49+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate?

[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 995.35 g/mol, XLogP of 7.66, 21 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 10920171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).