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

C34H32F6O6 — CID 3011286

IUPAC(2R,3S,4S,5R)-1,6-bis[(2,6-difluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol
SMILESO[C@@H]([C@H](O)[C@@H](COCc1c(F)cccc1F)OCc1ccc(F)cc1)[C@@H](COCc1c(F)cccc1F)OCc1ccc(F)cc1
InChIInChI=1S/C34H32F6O6/c35-23-11-7-21(8-12-23)15-45-31(19-43-17-25-27(37)3-1-4-28(25)38)33(41)34(42)32(46-16-22-9-13-24(36)14-10-22)20-44-18-26-29(39)5-2-6-30(26)40/h1-14,31-34,41-42H,15-20H2/t31-,32-,33-,34-/m1/s1
InChIKeyVDAYRGDVEXZNQT-YFRBGRBWSA-N
MW650.61 g/mol
LogP6.15
Rot. Bonds17

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

(2R,3S,4S,5R)-1,6-bis[(2,6-difluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol (PubChem CID 3011286) has the molecular formula C34H32F6O6 and a molecular weight of 650.61 g/mol. Its IUPAC name is (2R,3S,4S,5R)-1,6-bis[(2,6-difluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-1,6-bis[(2,6-difluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol
PubChem CID3011286
Molecular FormulaC34H32F6O6
Molecular Weight650.61 g/mol
Exact Mass650.21
IUPAC Name(2R,3S,4S,5R)-1,6-bis[(2,6-difluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol
SMILESO[C@@H]([C@H](O)[C@@H](COCc1c(F)cccc1F)OCc1ccc(F)cc1)[C@@H](COCc1c(F)cccc1F)OCc1ccc(F)cc1
InChIInChI=1S/C34H32F6O6/c35-23-11-7-21(8-12-23)15-45-31(19-43-17-25-27(37)3-1-4-28(25)38)33(41)34(42)32(46-16-22-9-13-24(36)14-10-22)20-44-18-26-29(39)5-2-6-30(26)40/h1-14,31-34,41-42H,15-20H2/t31-,32-,33-,34-/m1/s1
InChIKeyVDAYRGDVEXZNQT-YFRBGRBWSA-N
XLogP6.15
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.61
LogP ≤ 56.15
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[(2,6-difluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-1,6-bis[(2,6-difluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol (CID 3011286) is (2R,3S,4S,5R)-1,6-bis[(2,6-difluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-1,6-bis[(2,6-difluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-1,6-bis[(2,6-difluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol is O[C@@H]([C@H](O)[C@@H](COCc1c(F)cccc1F)OCc1ccc(F)cc1)[C@@H](COCc1c(F)cccc1F)OCc1ccc(F)cc1.
What is the InChIKey of (2R,3S,4S,5R)-1,6-bis[(2,6-difluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol?
The InChIKey is VDAYRGDVEXZNQT-YFRBGRBWSA-N. The full InChI is InChI=1S/C34H32F6O6/c35-23-11-7-21(8-12-23)15-45-31(19-43-17-25-27(37)3-1-4-28(25)38)33(41)34(42)32(46-16-22-9-13-24(36)14-10-22)20-44-18-26-29(39)5-2-6-30(26)40/h1-14,31-34,41-42H,15-20H2/t31-,32-,33-,34-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-1,6-bis[(2,6-difluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol?
(2R,3S,4S,5R)-1,6-bis[(2,6-difluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol has a molecular weight of 650.61 g/mol, XLogP of 6.15, 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[(2,6-difluorophenyl)methoxy]-2,5-bis[(4-fluorophenyl)methoxy]hexane-3,4-diol is sourced from PubChem (CID 3011286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).