[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 4-oxopentanoate

C39H43Cl4NO17 — CID 25262021

About [(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 4-oxopentanoate

[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 4-oxopentanoate (PubChem CID 25262021) has the molecular formula C39H43Cl4NO17 and a molecular weight of 939.57 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 4-oxopentanoate
• PubChem CID: 25262021
• Molecular Formula: C39H43Cl4NO17
• Molecular Weight: 939.57 g/mol
• Exact Mass: 937.13
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 4-oxopentanoate
• SMILES: COc1ccc(O[C@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@@H](O[C@@H]3O[C@H](COC(=O)CCC(C)=O)[C@@H](OC(=O)CCl)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2NC(=O)C(Cl)(Cl)Cl)cc1
• InChI: InChI=1S/C39H43Cl4NO17/c1-19(45)10-15-27(48)52-17-25-31(59-28(49)16-40)33(54-20(2)46)34(55-21(3)47)37(58-25)61-32-29(44-38(50)39(41,42)43)36(56-24-13-11-23(51-4)12-14-24)57-26-18-53-35(60-30(26)32)22-8-6-5-7-9-22/h5-9,11-14,25-26,29-37H,10,15-18H2,1-4H3,(H,44,50)/t25-,26-,29-,30-,31-,32+,33+,34-,35?,36+,37+/m1/s1
• InChIKey: QEKWICDNDJWVIE-KROYOLOWSA-N
• XLogP: 3.80
• TPSA: 215.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.57
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 4-oxopentanoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 4-oxopentanoate (CID 25262021) is [(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 4-oxopentanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 4-oxopentanoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 4-oxopentanoate is COc1ccc(O[C@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@@H](O[C@@H]3O[C@H](COC(=O)CCC(C)=O)[C@@H](OC(=O)CCl)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2NC(=O)C(Cl)(Cl)Cl)cc1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 4-oxopentanoate?

The InChIKey is QEKWICDNDJWVIE-KROYOLOWSA-N. The full InChI is InChI=1S/C39H43Cl4NO17/c1-19(45)10-15-27(48)52-17-25-31(59-28(49)16-40)33(54-20(2)46)34(55-21(3)47)37(58-25)61-32-29(44-38(50)39(41,42)43)36(56-24-13-11-23(51-4)12-14-24)57-26-18-53-35(60-30(26)32)22-8-6-5-7-9-22/h5-9,11-14,25-26,29-37H,10,15-18H2,1-4H3,(H,44,50)/t25-,26-,29-,30-,31-,32+,33+,34-,35?,36+,37+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 4-oxopentanoate?

[(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 4-oxopentanoate has a molecular weight of 939.57 g/mol, XLogP of 3.80, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-[[(4aR,6R,7R,8S,8aS)-6-(4-methoxyphenoxy)-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-diacetyloxy-3-(2-chloroacetyl)oxyoxan-2-yl]methyl 4-oxopentanoate is sourced from PubChem (CID 25262021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).