N-[(2S,3R,4R,5S,6S)-4-[[(4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[3-(2-azidoethoxy)propoxymethoxy]-6-(bromomethyl)-5-phenylmethoxyoxan-3-yl]-2,2,2-trichloroacetamide

C49H56BrCl3N4O13 — CID 132543161

About N-[(2S,3R,4R,5S,6S)-4-[[(4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[3-(2-azidoethoxy)propoxymethoxy]-6-(bromomethyl)-5-phenylmethoxyoxan-3-yl]-2,2,2-trichloroacetamide

N-[(2S,3R,4R,5S,6S)-4-[[(4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[3-(2-azidoethoxy)propoxymethoxy]-6-(bromomethyl)-5-phenylmethoxyoxan-3-yl]-2,2,2-trichloroacetamide (PubChem CID 132543161) has the molecular formula C49H56BrCl3N4O13 and a molecular weight of 1095.26 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6S)-4-[[(4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[3-(2-azidoethoxy)propoxymethoxy]-6-(bromomethyl)-5-phenylmethoxyoxan-3-yl]-2,2,2-trichloroacetamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4R,5S,6S)-4-[[(4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[3-(2-azidoethoxy)propoxymethoxy]-6-(bromomethyl)-5-phenylmethoxyoxan-3-yl]-2,2,2-trichloroacetamide
• PubChem CID: 132543161
• Molecular Formula: C49H56BrCl3N4O13
• Molecular Weight: 1095.26 g/mol
• Exact Mass: 1092.21
• IUPAC Name: N-[(2S,3R,4R,5S,6S)-4-[[(4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[3-(2-azidoethoxy)propoxymethoxy]-6-(bromomethyl)-5-phenylmethoxyoxan-3-yl]-2,2,2-trichloroacetamide
• SMILES: COc1ccc(C2OC[C@H]3O[C@H](O[C@@H]4[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](OCOCCCOCCN=[N+]=[N-])O[C@H](CBr)[C@H]4OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3O2)cc1
• InChI: InChI=1S/C49H56BrCl3N4O13/c1-59-36-20-18-35(19-21-36)45-65-30-38-41(69-45)43(63-28-33-14-7-3-8-15-33)44(64-29-34-16-9-4-10-17-34)47(68-38)70-42-39(56-48(58)49(51,52)53)46(66-31-61-24-11-23-60-25-22-55-57-54)67-37(26-50)40(42)62-27-32-12-5-2-6-13-32/h2-10,12-21,37-47H,11,22-31H2,1H3,(H,56,58)/t37-,38-,39-,40-,41+,42-,43+,44-,45?,46-,47-/m1/s1
• InChIKey: RNJSXMOZTHJUDD-KRLQYSGHSA-N
• XLogP: 8.66
• TPSA: 188.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.26
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 N-[(2S,3R,4R,5S,6S)-4-[[(4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[3-(2-azidoethoxy)propoxymethoxy]-6-(bromomethyl)-5-phenylmethoxyoxan-3-yl]-2,2,2-trichloroacetamide?

The IUPAC name of N-[(2S,3R,4R,5S,6S)-4-[[(4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[3-(2-azidoethoxy)propoxymethoxy]-6-(bromomethyl)-5-phenylmethoxyoxan-3-yl]-2,2,2-trichloroacetamide (CID 132543161) is N-[(2S,3R,4R,5S,6S)-4-[[(4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[3-(2-azidoethoxy)propoxymethoxy]-6-(bromomethyl)-5-phenylmethoxyoxan-3-yl]-2,2,2-trichloroacetamide.

What is the SMILES notation for N-[(2S,3R,4R,5S,6S)-4-[[(4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[3-(2-azidoethoxy)propoxymethoxy]-6-(bromomethyl)-5-phenylmethoxyoxan-3-yl]-2,2,2-trichloroacetamide?

The canonical SMILES for N-[(2S,3R,4R,5S,6S)-4-[[(4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[3-(2-azidoethoxy)propoxymethoxy]-6-(bromomethyl)-5-phenylmethoxyoxan-3-yl]-2,2,2-trichloroacetamide is COc1ccc(C2OC[C@H]3O[C@H](O[C@@H]4[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](OCOCCCOCCN=[N+]=[N-])O[C@H](CBr)[C@H]4OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3O2)cc1.

What is the InChIKey of N-[(2S,3R,4R,5S,6S)-4-[[(4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[3-(2-azidoethoxy)propoxymethoxy]-6-(bromomethyl)-5-phenylmethoxyoxan-3-yl]-2,2,2-trichloroacetamide?

The InChIKey is RNJSXMOZTHJUDD-KRLQYSGHSA-N. The full InChI is InChI=1S/C49H56BrCl3N4O13/c1-59-36-20-18-35(19-21-36)45-65-30-38-41(69-45)43(63-28-33-14-7-3-8-15-33)44(64-29-34-16-9-4-10-17-34)47(68-38)70-42-39(56-48(58)49(51,52)53)46(66-31-61-24-11-23-60-25-22-55-57-54)67-37(26-50)40(42)62-27-32-12-5-2-6-13-32/h2-10,12-21,37-47H,11,22-31H2,1H3,(H,56,58)/t37-,38-,39-,40-,41+,42-,43+,44-,45?,46-,47-/m1/s1.

What are the key properties of N-[(2S,3R,4R,5S,6S)-4-[[(4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[3-(2-azidoethoxy)propoxymethoxy]-6-(bromomethyl)-5-phenylmethoxyoxan-3-yl]-2,2,2-trichloroacetamide?

N-[(2S,3R,4R,5S,6S)-4-[[(4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[3-(2-azidoethoxy)propoxymethoxy]-6-(bromomethyl)-5-phenylmethoxyoxan-3-yl]-2,2,2-trichloroacetamide has a molecular weight of 1095.26 g/mol, XLogP of 8.66, 25 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4R,5S,6S)-4-[[(4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-[3-(2-azidoethoxy)propoxymethoxy]-6-(bromomethyl)-5-phenylmethoxyoxan-3-yl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 132543161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).