[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-oxido-oxophosphanium

C29H34FO18P — CID 11828896

About [(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-oxido-oxophosphanium

[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-oxido-oxophosphanium (PubChem CID 11828896) has the molecular formula C29H34FO18P and a molecular weight of 720.54 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-oxido-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-oxido-oxophosphanium
• PubChem CID: 11828896
• Molecular Formula: C29H34FO18P
• Molecular Weight: 720.54 g/mol
• Exact Mass: 720.15
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-oxido-oxophosphanium
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](F)[C@H](OC(=O)c3ccccc3)[C@@H](O[P+](=O)[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/C29H34FO18P/c1-13(31)39-11-19-22(21(30)24(29(45-19)48-49(37)38)46-27(36)18-9-7-6-8-10-18)47-28-26(43-17(5)35)25(42-16(4)34)23(41-15(3)33)20(44-28)12-40-14(2)32/h6-10,19-26,28-29H,11-12H2,1-5H3/t19-,20-,21+,22-,23+,24+,25+,26-,28+,29-/m1/s1
• InChIKey: XQXPLTXXALTRMV-JOSWJAGBSA-N
• XLogP: 0.34
• TPSA: 234.85 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.54
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-oxido-oxophosphanium?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-oxido-oxophosphanium (CID 11828896) is [(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-oxido-oxophosphanium.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-oxido-oxophosphanium is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](F)[C@H](OC(=O)c3ccccc3)[C@@H](O[P+](=O)[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 [(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-oxido-oxophosphanium?

The InChIKey is XQXPLTXXALTRMV-JOSWJAGBSA-N. The full InChI is InChI=1S/C29H34FO18P/c1-13(31)39-11-19-22(21(30)24(29(45-19)48-49(37)38)46-27(36)18-9-7-6-8-10-18)47-28-26(43-17(5)35)25(42-16(4)34)23(41-15(3)33)20(44-28)12-40-14(2)32/h6-10,19-26,28-29H,11-12H2,1-5H3/t19-,20-,21+,22-,23+,24+,25+,26-,28+,29-/m1/s1.

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

[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-oxido-oxophosphanium has a molecular weight of 720.54 g/mol, XLogP of 0.34, 13 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-benzoyloxy-4-fluoro-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-oxido-oxophosphanium is sourced from PubChem (CID 11828896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).