CAS 97614-43-2|2-Deoxy-2-fluoro-1,3,5-tri-O-benzoyl-alpha-D-arabinofuranose|[(2R,3R,4S,5R)-3,5-bis(benzoyloxy)-4-fluorooxolan-2-yl]methyl benzoate|[(2R,3R,4S,5R)-3,5-bis(benzoyloxy)-4-fluorooxolan-2...

General Information

Structure

Molecular Formula

C₂₆H₂₁FO₇

Molecular Mass

464.4391432

Exact Mass

464.12713123

Charge

InChI

InChI=1S/C26H21FO7/c27-21-22(33-24(29)18-12-6-2-7-13-18)20(16-31-23(28)17-10-4-1-5-11-17)32-26(21)34-25(30)19-14-8-3-9-15-19/h1-15,20-22,26H,16H2/t20-,21+,22-,26-/m1/s1

InChIKey

JOAHVPNLVYCSAN-UXGLMHHASA-N

Canonic Smiles

F[C@@H]1[C@H](O[C@@H]([C@H]1OC(=O)c1ccccc1)COC(=O)c1ccccc1)OC(=O)c1ccccc1

Isomeric Smiles

O([C@@H]1[C@H]([C@H](OC(=O)c2ccccc2)[C@H](O1)COC(=O)c1ccccc1)F)C(=O)c1ccccc1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

6.074787

LogD (pH = 7.4)

6.074787

Log P

6.074787

Molar Refractivity

117.7348

Polarizability

46.177628

Polar Surface Area

88.13

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

[(2R,3R,4S,5R)-3,5-bis(benzoyloxy)-4-fluorooxolan-2-yl]methyl benzoate (2R,3R,4S,5R)-5-(benzoyloxy)-2-[(benzoyloxy)methyl]-4-fluorooxolan-3-yl benzoate

Synonyms

2-Deoxy-2-fluoro-1,3,5-tri-O-benzoyl-alpha-D-arabinofuranose2-DEOXY-2-FLUORO-1,3,5-TRI-O-BENZOYL-α-D-ARABINOFURANOSE

IUPAC Traditional name

[(2R,3R,4S,5R)-3,5-bis(benzoyloxy)-4-fluorooxolan-2-yl]methyl benzoate (2R,3R,4S,5R)-5-(benzoyloxy)-2-[(benzoyloxy)methyl]-4-fluorooxolan-3-yl benzoate

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

CAS Number

MDL Number

Registration numbers