[(2S,3S,4R,5R)-5-[[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxypyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate

C35H48FNO10 — CID 11061338

About [(2S,3S,4R,5R)-5-[[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxypyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate

[(2S,3S,4R,5R)-5-[[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxypyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate (PubChem CID 11061338) has the molecular formula C35H48FNO10 and a molecular weight of 661.76 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxypyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-[[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxypyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate
• PubChem CID: 11061338
• Molecular Formula: C35H48FNO10
• Molecular Weight: 661.76 g/mol
• Exact Mass: 661.33
• IUPAC Name: [(2S,3S,4R,5R)-5-[[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxypyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate
• SMILES: COC(=O)CCCCCCCCO[C@H]1O[C@H](CN2C[C@@H](F)[C@H](O)[C@H]2[C@@H](O)CO)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C35H48FNO10/c1-43-29(40)18-12-4-2-3-5-13-19-44-35-33(47-34(42)25-16-10-7-11-17-25)32(45-23-24-14-8-6-9-15-24)28(46-35)21-37-20-26(36)31(41)30(37)27(39)22-38/h6-11,14-17,26-28,30-33,35,38-39,41H,2-5,12-13,18-23H2,1H3/t26-,27+,28-,30-,31+,32-,33+,35+/m1/s1
• InChIKey: RDAWMMPIJFAQCI-AWVMCLLQSA-N
• XLogP: 3.18
• TPSA: 144.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.76
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxypyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate?

The IUPAC name of [(2S,3S,4R,5R)-5-[[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxypyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate (CID 11061338) is [(2S,3S,4R,5R)-5-[[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxypyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate.

What is the SMILES notation for [(2S,3S,4R,5R)-5-[[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxypyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate?

The canonical SMILES for [(2S,3S,4R,5R)-5-[[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxypyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate is COC(=O)CCCCCCCCO[C@H]1O[C@H](CN2C[C@@H](F)[C@H](O)[C@H]2[C@@H](O)CO)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2S,3S,4R,5R)-5-[[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxypyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate?

The InChIKey is RDAWMMPIJFAQCI-AWVMCLLQSA-N. The full InChI is InChI=1S/C35H48FNO10/c1-43-29(40)18-12-4-2-3-5-13-19-44-35-33(47-34(42)25-16-10-7-11-17-25)32(45-23-24-14-8-6-9-15-24)28(46-35)21-37-20-26(36)31(41)30(37)27(39)22-38/h6-11,14-17,26-28,30-33,35,38-39,41H,2-5,12-13,18-23H2,1H3/t26-,27+,28-,30-,31+,32-,33+,35+/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-5-[[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxypyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate?

[(2S,3S,4R,5R)-5-[[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxypyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate has a molecular weight of 661.76 g/mol, XLogP of 3.18, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-[[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-4-fluoro-3-hydroxypyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate is sourced from PubChem (CID 11061338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).