[(2S,3S,4S,5S,6S)-5-benzoyloxy-2-(fluoromethyl)-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate

C41H43FO16 — CID 11051090

About [(2S,3S,4S,5S,6S)-5-benzoyloxy-2-(fluoromethyl)-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate

[(2S,3S,4S,5S,6S)-5-benzoyloxy-2-(fluoromethyl)-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate (PubChem CID 11051090) has the molecular formula C41H43FO16 and a molecular weight of 810.78 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6S)-5-benzoyloxy-2-(fluoromethyl)-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5S,6S)-5-benzoyloxy-2-(fluoromethyl)-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
• PubChem CID: 11051090
• Molecular Formula: C41H43FO16
• Molecular Weight: 810.78 g/mol
• Exact Mass: 810.25
• IUPAC Name: [(2S,3S,4S,5S,6S)-5-benzoyloxy-2-(fluoromethyl)-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OCc3ccccc3)O[C@@H]2CF)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C41H43FO16/c1-23(43)49-22-31-33(51-24(2)44)34(52-25(3)45)37(53-26(4)46)41(55-31)58-32-30(20-42)54-40(50-21-27-14-8-5-9-15-27)36(57-39(48)29-18-12-7-13-19-29)35(32)56-38(47)28-16-10-6-11-17-28/h5-19,30-37,40-41H,20-22H2,1-4H3/t30-,31-,32-,33+,34+,35+,36+,37-,40+,41+/m1/s1
• InChIKey: ZSVNZOQXHMTJLE-INZMDPEQSA-N
• XLogP: 3.82
• TPSA: 194.72 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.78
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6S)-5-benzoyloxy-2-(fluoromethyl)-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate?

The IUPAC name of [(2S,3S,4S,5S,6S)-5-benzoyloxy-2-(fluoromethyl)-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate (CID 11051090) is [(2S,3S,4S,5S,6S)-5-benzoyloxy-2-(fluoromethyl)-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate.

What is the SMILES notation for [(2S,3S,4S,5S,6S)-5-benzoyloxy-2-(fluoromethyl)-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate?

The canonical SMILES for [(2S,3S,4S,5S,6S)-5-benzoyloxy-2-(fluoromethyl)-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](OCc3ccccc3)O[C@@H]2CF)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4S,5S,6S)-5-benzoyloxy-2-(fluoromethyl)-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate?

The InChIKey is ZSVNZOQXHMTJLE-INZMDPEQSA-N. The full InChI is InChI=1S/C41H43FO16/c1-23(43)49-22-31-33(51-24(2)44)34(52-25(3)45)37(53-26(4)46)41(55-31)58-32-30(20-42)54-40(50-21-27-14-8-5-9-15-27)36(57-39(48)29-18-12-7-13-19-29)35(32)56-38(47)28-16-10-6-11-17-28/h5-19,30-37,40-41H,20-22H2,1-4H3/t30-,31-,32-,33+,34+,35+,36+,37-,40+,41+/m1/s1.

What are the key properties of [(2S,3S,4S,5S,6S)-5-benzoyloxy-2-(fluoromethyl)-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate?

[(2S,3S,4S,5S,6S)-5-benzoyloxy-2-(fluoromethyl)-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate has a molecular weight of 810.78 g/mol, XLogP of 3.82, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5S,6S)-5-benzoyloxy-2-(fluoromethyl)-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate is sourced from PubChem (CID 11051090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).