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

C34H46FNO9 — CID 11006719

IUPAC[(2S,3S,4R,5R)-5-[[(2R,3R,4R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate
SMILESCOC(=O)CCCCCCCCO[C@H]1O[C@H](CN2C[C@@H](F)[C@H](O)[C@H]2CO)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C34H46FNO9/c1-41-29(38)18-12-4-2-3-5-13-19-42-34-32(45-33(40)25-16-10-7-11-17-25)31(43-23-24-14-8-6-9-15-24)28(44-34)21-36-20-26(35)30(39)27(36)22-37/h6-11,14-17,26-28,30-32,34,37,39H,2-5,12-13,18-23H2,1H3/t26-,27-,28-,30+,31-,32+,34+/m1/s1
InChIKeyXNUZYKSNKZSDSN-OOFZQWNLSA-N
MW631.74 g/mol
LogP3.82
Rot. Bonds18

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

[(2S,3S,4R,5R)-5-[[(2R,3R,4R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate (PubChem CID 11006719) has the molecular formula C34H46FNO9 and a molecular weight of 631.74 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[[(2R,3R,4R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)pyrrolidin-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)-4-fluoro-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate
PubChem CID11006719
Molecular FormulaC34H46FNO9
Molecular Weight631.74 g/mol
Exact Mass631.32
IUPAC Name[(2S,3S,4R,5R)-5-[[(2R,3R,4R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate
SMILESCOC(=O)CCCCCCCCO[C@H]1O[C@H](CN2C[C@@H](F)[C@H](O)[C@H]2CO)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C34H46FNO9/c1-41-29(38)18-12-4-2-3-5-13-19-42-34-32(45-33(40)25-16-10-7-11-17-25)31(43-23-24-14-8-6-9-15-24)28(44-34)21-36-20-26(35)30(39)27(36)22-37/h6-11,14-17,26-28,30-32,34,37,39H,2-5,12-13,18-23H2,1H3/t26-,27-,28-,30+,31-,32+,34+/m1/s1
InChIKeyXNUZYKSNKZSDSN-OOFZQWNLSA-N
XLogP3.82
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.74
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-5-[[(2R,3R,4R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[[(2R,3R,4R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)pyrrolidin-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)-4-fluoro-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate (CID 11006719) is [(2S,3S,4R,5R)-5-[[(2R,3R,4R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)pyrrolidin-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)-4-fluoro-3-hydroxy-2-(hydroxymethyl)pyrrolidin-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)-4-fluoro-3-hydroxy-2-(hydroxymethyl)pyrrolidin-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]2CO)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R)-5-[[(2R,3R,4R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate?
The InChIKey is XNUZYKSNKZSDSN-OOFZQWNLSA-N. The full InChI is InChI=1S/C34H46FNO9/c1-41-29(38)18-12-4-2-3-5-13-19-42-34-32(45-33(40)25-16-10-7-11-17-25)31(43-23-24-14-8-6-9-15-24)28(44-34)21-36-20-26(35)30(39)27(36)22-37/h6-11,14-17,26-28,30-32,34,37,39H,2-5,12-13,18-23H2,1H3/t26-,27-,28-,30+,31-,32+,34+/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-[[(2R,3R,4R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate?
[(2S,3S,4R,5R)-5-[[(2R,3R,4R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate has a molecular weight of 631.74 g/mol, XLogP of 3.82, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-[[(2R,3R,4R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate is sourced from PubChem (CID 11006719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).