2-[(2S,3R,4R,5S,6R)-2-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione

C28H26FNO6 — CID 11827084

IUPAC2-[(2S,3R,4R,5S,6R)-2-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@@H]1[C@@H](OCc2ccccc2)[C@H](O)[C@@H](COCc2ccccc2)O[C@H]1F
InChIInChI=1S/C28H26FNO6/c29-26-23(30-27(32)20-13-7-8-14-21(20)28(30)33)25(35-16-19-11-5-2-6-12-19)24(31)22(36-26)17-34-15-18-9-3-1-4-10-18/h1-14,22-26,31H,15-17H2/t22-,23-,24-,25-,26-/m1/s1
InChIKeyJPKUOKCXFIRLEH-ZFXZZAOISA-N
MW491.52 g/mol
LogP3.51
Rot. Bonds8

About 2-[(2S,3R,4R,5S,6R)-2-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione

2-[(2S,3R,4R,5S,6R)-2-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (PubChem CID 11827084) has the molecular formula C28H26FNO6 and a molecular weight of 491.52 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S,6R)-2-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3R,4R,5S,6R)-2-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
PubChem CID11827084
Molecular FormulaC28H26FNO6
Molecular Weight491.52 g/mol
Exact Mass491.17
IUPAC Name2-[(2S,3R,4R,5S,6R)-2-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@@H]1[C@@H](OCc2ccccc2)[C@H](O)[C@@H](COCc2ccccc2)O[C@H]1F
InChIInChI=1S/C28H26FNO6/c29-26-23(30-27(32)20-13-7-8-14-21(20)28(30)33)25(35-16-19-11-5-2-6-12-19)24(31)22(36-26)17-34-15-18-9-3-1-4-10-18/h1-14,22-26,31H,15-17H2/t22-,23-,24-,25-,26-/m1/s1
InChIKeyJPKUOKCXFIRLEH-ZFXZZAOISA-N
XLogP3.51
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5S,6R)-2-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,3R,4R,5S,6R)-2-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione (CID 11827084) is 2-[(2S,3R,4R,5S,6R)-2-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3R,4R,5S,6R)-2-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3R,4R,5S,6R)-2-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1[C@@H]1[C@@H](OCc2ccccc2)[C@H](O)[C@@H](COCc2ccccc2)O[C@H]1F.
What is the InChIKey of 2-[(2S,3R,4R,5S,6R)-2-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
The InChIKey is JPKUOKCXFIRLEH-ZFXZZAOISA-N. The full InChI is InChI=1S/C28H26FNO6/c29-26-23(30-27(32)20-13-7-8-14-21(20)28(30)33)25(35-16-19-11-5-2-6-12-19)24(31)22(36-26)17-34-15-18-9-3-1-4-10-18/h1-14,22-26,31H,15-17H2/t22-,23-,24-,25-,26-/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5S,6R)-2-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione?
2-[(2S,3R,4R,5S,6R)-2-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione has a molecular weight of 491.52 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5S,6R)-2-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 11827084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).