2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-hydroxy-1-phenylethanone

C21H21FO7 — CID 66787965

IUPAC2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
SMILESCO[C@H]1O[C@](CO)(C(O)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@H]1F
InChIInChI=1S/C21H21FO7/c1-28-19-16(22)21(27,17(25)14-10-6-3-7-11-14)20(12-23,29-19)18(26)15(24)13-8-4-2-5-9-13/h2-11,16,18-19,23,26-27H,12H2,1H3/t16-,18?,19-,20+,21+/m0/s1
InChIKeyIATDYXUDPHFZGQ-KXEVLKFVSA-N
MW404.39 g/mol
LogP0.92
Rot. Bonds7

About 2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-hydroxy-1-phenylethanone

2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-hydroxy-1-phenylethanone (PubChem CID 66787965) has the molecular formula C21H21FO7 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-hydroxy-1-phenylethanone.

Molecular Properties

Compound Name2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
PubChem CID66787965
Molecular FormulaC21H21FO7
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
SMILESCO[C@H]1O[C@](CO)(C(O)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@H]1F
InChIInChI=1S/C21H21FO7/c1-28-19-16(22)21(27,17(25)14-10-6-3-7-11-14)20(12-23,29-19)18(26)15(24)13-8-4-2-5-9-13/h2-11,16,18-19,23,26-27H,12H2,1H3/t16-,18?,19-,20+,21+/m0/s1
InChIKeyIATDYXUDPHFZGQ-KXEVLKFVSA-N
XLogP0.92
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-hydroxy-1-phenylethanone?
The IUPAC name of 2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-hydroxy-1-phenylethanone (CID 66787965) is 2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-hydroxy-1-phenylethanone.
What is the SMILES notation for 2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-hydroxy-1-phenylethanone?
The canonical SMILES for 2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-hydroxy-1-phenylethanone is CO[C@H]1O[C@](CO)(C(O)C(=O)c2ccccc2)[C@](O)(C(=O)c2ccccc2)[C@H]1F.
What is the InChIKey of 2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-hydroxy-1-phenylethanone?
The InChIKey is IATDYXUDPHFZGQ-KXEVLKFVSA-N. The full InChI is InChI=1S/C21H21FO7/c1-28-19-16(22)21(27,17(25)14-10-6-3-7-11-14)20(12-23,29-19)18(26)15(24)13-8-4-2-5-9-13/h2-11,16,18-19,23,26-27H,12H2,1H3/t16-,18?,19-,20+,21+/m0/s1.
What are the key properties of 2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-hydroxy-1-phenylethanone?
2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-hydroxy-1-phenylethanone has a molecular weight of 404.39 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5S)-3-benzoyl-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-hydroxy-1-phenylethanone is sourced from PubChem (CID 66787965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).