[(2R,3R,4S)-4-fluoro-5-hydroxy-3-[4-(hydroxymethyl)benzoyl]oxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate;[(2R,3R,4S)-4-fluoro-3-[4-(hydroxymethyl)benzoyl]oxy-5-methoxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate

C43H44F2O16 — CID 161431779

About [(2R,3R,4S)-4-fluoro-5-hydroxy-3-[4-(hydroxymethyl)benzoyl]oxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate;[(2R,3R,4S)-4-fluoro-3-[4-(hydroxymethyl)benzoyl]oxy-5-methoxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate

[(2R,3R,4S)-4-fluoro-5-hydroxy-3-[4-(hydroxymethyl)benzoyl]oxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate;[(2R,3R,4S)-4-fluoro-3-[4-(hydroxymethyl)benzoyl]oxy-5-methoxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate (PubChem CID 161431779) has the molecular formula C43H44F2O16 and a molecular weight of 854.80 g/mol. Its IUPAC name is [(2R,3R,4S)-4-fluoro-5-hydroxy-3-[4-(hydroxymethyl)benzoyl]oxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate;[(2R,3R,4S)-4-fluoro-3-[4-(hydroxymethyl)benzoyl]oxy-5-methoxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S)-4-fluoro-5-hydroxy-3-[4-(hydroxymethyl)benzoyl]oxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate;[(2R,3R,4S)-4-fluoro-3-[4-(hydroxymethyl)benzoyl]oxy-5-methoxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate
• PubChem CID: 161431779
• Molecular Formula: C43H44F2O16
• Molecular Weight: 854.80 g/mol
• Exact Mass: 854.26
• IUPAC Name: [(2R,3R,4S)-4-fluoro-5-hydroxy-3-[4-(hydroxymethyl)benzoyl]oxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate;[(2R,3R,4S)-4-fluoro-3-[4-(hydroxymethyl)benzoyl]oxy-5-methoxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate
• SMILES: COC1O[C@H](COC(=O)c2ccc(CO)cc2)[C@@H](OC(=O)c2ccc(CO)cc2)[C@@H]1F.O=C(OC[C@H]1OC(O)[C@@H](F)[C@@H]1OC(=O)c1ccc(CO)cc1)c1ccc(CO)cc1
• InChI: InChI=1S/C22H23FO8.C21H21FO8/c1-28-22-18(23)19(31-21(27)16-8-4-14(11-25)5-9-16)17(30-22)12-29-20(26)15-6-2-13(10-24)3-7-15;22-17-18(30-20(26)15-7-3-13(10-24)4-8-15)16(29-21(17)27)11-28-19(25)14-5-1-12(9-23)2-6-14/h2-9,17-19,22,24-25H,10-12H2,1H3;1-8,16-18,21,23-24,27H,9-11H2/t17-,18+,19-,22?;16-,17+,18-,21?/m11/s1
• InChIKey: VYCMGJUMMJFDBU-CUGLDFCRSA-N
• XLogP: 2.87
• TPSA: 234.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.80
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	5
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 [(2R,3R,4S)-4-fluoro-5-hydroxy-3-[4-(hydroxymethyl)benzoyl]oxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate;[(2R,3R,4S)-4-fluoro-3-[4-(hydroxymethyl)benzoyl]oxy-5-methoxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate?

The IUPAC name of [(2R,3R,4S)-4-fluoro-5-hydroxy-3-[4-(hydroxymethyl)benzoyl]oxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate;[(2R,3R,4S)-4-fluoro-3-[4-(hydroxymethyl)benzoyl]oxy-5-methoxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate (CID 161431779) is [(2R,3R,4S)-4-fluoro-5-hydroxy-3-[4-(hydroxymethyl)benzoyl]oxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate;[(2R,3R,4S)-4-fluoro-3-[4-(hydroxymethyl)benzoyl]oxy-5-methoxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate.

What is the SMILES notation for [(2R,3R,4S)-4-fluoro-5-hydroxy-3-[4-(hydroxymethyl)benzoyl]oxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate;[(2R,3R,4S)-4-fluoro-3-[4-(hydroxymethyl)benzoyl]oxy-5-methoxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate?

The canonical SMILES for [(2R,3R,4S)-4-fluoro-5-hydroxy-3-[4-(hydroxymethyl)benzoyl]oxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate;[(2R,3R,4S)-4-fluoro-3-[4-(hydroxymethyl)benzoyl]oxy-5-methoxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate is COC1O[C@H](COC(=O)c2ccc(CO)cc2)[C@@H](OC(=O)c2ccc(CO)cc2)[C@@H]1F.O=C(OC[C@H]1OC(O)[C@@H](F)[C@@H]1OC(=O)c1ccc(CO)cc1)c1ccc(CO)cc1.

What is the InChIKey of [(2R,3R,4S)-4-fluoro-5-hydroxy-3-[4-(hydroxymethyl)benzoyl]oxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate;[(2R,3R,4S)-4-fluoro-3-[4-(hydroxymethyl)benzoyl]oxy-5-methoxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate?

The InChIKey is VYCMGJUMMJFDBU-CUGLDFCRSA-N. The full InChI is InChI=1S/C22H23FO8.C21H21FO8/c1-28-22-18(23)19(31-21(27)16-8-4-14(11-25)5-9-16)17(30-22)12-29-20(26)15-6-2-13(10-24)3-7-15;22-17-18(30-20(26)15-7-3-13(10-24)4-8-15)16(29-21(17)27)11-28-19(25)14-5-1-12(9-23)2-6-14/h2-9,17-19,22,24-25H,10-12H2,1H3;1-8,16-18,21,23-24,27H,9-11H2/t17-,18+,19-,22?;16-,17+,18-,21?/m11/s1.

What are the key properties of [(2R,3R,4S)-4-fluoro-5-hydroxy-3-[4-(hydroxymethyl)benzoyl]oxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate;[(2R,3R,4S)-4-fluoro-3-[4-(hydroxymethyl)benzoyl]oxy-5-methoxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate?

[(2R,3R,4S)-4-fluoro-5-hydroxy-3-[4-(hydroxymethyl)benzoyl]oxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate;[(2R,3R,4S)-4-fluoro-3-[4-(hydroxymethyl)benzoyl]oxy-5-methoxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate has a molecular weight of 854.80 g/mol, XLogP of 2.87, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S)-4-fluoro-5-hydroxy-3-[4-(hydroxymethyl)benzoyl]oxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate;[(2R,3R,4S)-4-fluoro-3-[4-(hydroxymethyl)benzoyl]oxy-5-methoxyoxolan-2-yl]methyl 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 161431779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).