(2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol

C34H34F4O6 — CID 3011287

IUPAC(2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol
SMILESO[C@@H]([C@H](O)[C@@H](COCc1ccccc1F)OCc1ccc(F)cc1)[C@@H](COCc1ccccc1F)OCc1ccc(F)cc1
InChIInChI=1S/C34H34F4O6/c35-27-13-9-23(10-14-27)17-43-31(21-41-19-25-5-1-3-7-29(25)37)33(39)34(40)32(44-18-24-11-15-28(36)16-12-24)22-42-20-26-6-2-4-8-30(26)38/h1-16,31-34,39-40H,17-22H2/t31-,32-,33-,34-/m1/s1
InChIKeySHFKCFDAOCGIGK-YFRBGRBWSA-N
MW614.63 g/mol
LogP5.87
Rot. Bonds17

About (2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol

(2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol (PubChem CID 3011287) has the molecular formula C34H34F4O6 and a molecular weight of 614.63 g/mol. Its IUPAC name is (2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol
PubChem CID3011287
Molecular FormulaC34H34F4O6
Molecular Weight614.63 g/mol
Exact Mass614.23
IUPAC Name(2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol
SMILESO[C@@H]([C@H](O)[C@@H](COCc1ccccc1F)OCc1ccc(F)cc1)[C@@H](COCc1ccccc1F)OCc1ccc(F)cc1
InChIInChI=1S/C34H34F4O6/c35-27-13-9-23(10-14-27)17-43-31(21-41-19-25-5-1-3-7-29(25)37)33(39)34(40)32(44-18-24-11-15-28(36)16-12-24)22-42-20-26-6-2-4-8-30(26)38/h1-16,31-34,39-40H,17-22H2/t31-,32-,33-,34-/m1/s1
InChIKeySHFKCFDAOCGIGK-YFRBGRBWSA-N
XLogP5.87
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.63
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol (CID 3011287) is (2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol is O[C@@H]([C@H](O)[C@@H](COCc1ccccc1F)OCc1ccc(F)cc1)[C@@H](COCc1ccccc1F)OCc1ccc(F)cc1.
What is the InChIKey of (2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol?
The InChIKey is SHFKCFDAOCGIGK-YFRBGRBWSA-N. The full InChI is InChI=1S/C34H34F4O6/c35-27-13-9-23(10-14-27)17-43-31(21-41-19-25-5-1-3-7-29(25)37)33(39)34(40)32(44-18-24-11-15-28(36)16-12-24)22-42-20-26-6-2-4-8-30(26)38/h1-16,31-34,39-40H,17-22H2/t31-,32-,33-,34-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol?
(2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol has a molecular weight of 614.63 g/mol, XLogP of 5.87, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol is sourced from PubChem (CID 3011287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).