[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-fluoro-2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate

C29H35FO16 — CID 11114994

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

[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-fluoro-2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate (PubChem CID 11114994) has the molecular formula C29H35FO16 and a molecular weight of 658.58 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-fluoro-2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-fluoro-2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
• PubChem CID: 11114994
• Molecular Formula: C29H35FO16
• Molecular Weight: 658.58 g/mol
• Exact Mass: 658.19
• IUPAC Name: [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-fluoro-2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](F)[C@H](OC(=O)c3ccccc3)[C@@H](O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C29H35FO16/c1-13(31)38-11-19-22(21(30)24(28(37)43-19)45-27(36)18-9-7-6-8-10-18)46-29-26(42-17(5)35)25(41-16(4)34)23(40-15(3)33)20(44-29)12-39-14(2)32/h6-10,19-26,28-29,37H,11-12H2,1-5H3/t19-,20-,21+,22-,23+,24+,25+,26-,28+,29+/m1/s1
• InChIKey: GYJBJRRGLGTVFK-NWUXDGGDSA-N
• XLogP: 0.30
• TPSA: 205.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.58
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	1
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,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-fluoro-2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate?

The IUPAC name of [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-fluoro-2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate (CID 11114994) is [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-fluoro-2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate.

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

The canonical SMILES for [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-fluoro-2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](F)[C@H](OC(=O)c3ccccc3)[C@@H](O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

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

The InChIKey is GYJBJRRGLGTVFK-NWUXDGGDSA-N. The full InChI is InChI=1S/C29H35FO16/c1-13(31)38-11-19-22(21(30)24(28(37)43-19)45-27(36)18-9-7-6-8-10-18)46-29-26(42-17(5)35)25(41-16(4)34)23(40-15(3)33)20(44-29)12-39-14(2)32/h6-10,19-26,28-29,37H,11-12H2,1-5H3/t19-,20-,21+,22-,23+,24+,25+,26-,28+,29+/m1/s1.

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

[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-fluoro-2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate has a molecular weight of 658.58 g/mol, XLogP of 0.30, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-fluoro-2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate is sourced from PubChem (CID 11114994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).