[(2R,3R,4R,5R,6R)-3-acetyloxy-6-[3-(4-fluorophenoxy)phenyl]-5-hydroxy-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C36H41FO17 — CID 86697589

About [(2R,3R,4R,5R,6R)-3-acetyloxy-6-[3-(4-fluorophenoxy)phenyl]-5-hydroxy-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3-acetyloxy-6-[3-(4-fluorophenoxy)phenyl]-5-hydroxy-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 86697589) has the molecular formula C36H41FO17 and a molecular weight of 764.70 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3-acetyloxy-6-[3-(4-fluorophenoxy)phenyl]-5-hydroxy-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-3-acetyloxy-6-[3-(4-fluorophenoxy)phenyl]-5-hydroxy-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 86697589
• Molecular Formula: C36H41FO17
• Molecular Weight: 764.70 g/mol
• Exact Mass: 764.23
• IUPAC Name: [(2R,3R,4R,5R,6R)-3-acetyloxy-6-[3-(4-fluorophenoxy)phenyl]-5-hydroxy-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](c3cccc(Oc4ccc(F)cc4)c3)O[C@H](COC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C36H41FO17/c1-17(38)45-15-27-31(47-19(3)40)33(29(44)30(52-27)23-8-7-9-26(14-23)51-25-12-10-24(37)11-13-25)54-36-35(50-22(6)43)34(49-21(5)42)32(48-20(4)41)28(53-36)16-46-18(2)39/h7-14,27-36,44H,15-16H2,1-6H3/t27-,28-,29-,30-,31-,32-,33-,34+,35+,36-/m1/s1
• InChIKey: ZJKMTFUEDWCSCU-AEAZSQESSA-N
• XLogP: 2.38
• TPSA: 214.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.70
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3-acetyloxy-6-[3-(4-fluorophenoxy)phenyl]-5-hydroxy-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6R)-3-acetyloxy-6-[3-(4-fluorophenoxy)phenyl]-5-hydroxy-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 86697589) is [(2R,3R,4R,5R,6R)-3-acetyloxy-6-[3-(4-fluorophenoxy)phenyl]-5-hydroxy-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-3-acetyloxy-6-[3-(4-fluorophenoxy)phenyl]-5-hydroxy-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-3-acetyloxy-6-[3-(4-fluorophenoxy)phenyl]-5-hydroxy-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](c3cccc(Oc4ccc(F)cc4)c3)O[C@H](COC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R,6R)-3-acetyloxy-6-[3-(4-fluorophenoxy)phenyl]-5-hydroxy-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is ZJKMTFUEDWCSCU-AEAZSQESSA-N. The full InChI is InChI=1S/C36H41FO17/c1-17(38)45-15-27-31(47-19(3)40)33(29(44)30(52-27)23-8-7-9-26(14-23)51-25-12-10-24(37)11-13-25)54-36-35(50-22(6)43)34(49-21(5)42)32(48-20(4)41)28(53-36)16-46-18(2)39/h7-14,27-36,44H,15-16H2,1-6H3/t27-,28-,29-,30-,31-,32-,33-,34+,35+,36-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-3-acetyloxy-6-[3-(4-fluorophenoxy)phenyl]-5-hydroxy-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6R)-3-acetyloxy-6-[3-(4-fluorophenoxy)phenyl]-5-hydroxy-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 764.70 g/mol, XLogP of 2.38, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-3-acetyloxy-6-[3-(4-fluorophenoxy)phenyl]-5-hydroxy-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 86697589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).