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

C36H36F6O6 — CID 3011279

IUPAC(2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-1,6-bis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol
SMILESO[C@@H]([C@H](O)[C@@H](COCc1ccc(C(F)(F)F)cc1)OCc1ccccc1)[C@@H](COCc1ccc(C(F)(F)F)cc1)OCc1ccccc1
InChIInChI=1S/C36H36F6O6/c37-35(38,39)29-15-11-27(12-16-29)19-45-23-31(47-21-25-7-3-1-4-8-25)33(43)34(44)32(48-22-26-9-5-2-6-10-26)24-46-20-28-13-17-30(18-14-28)36(40,41)42/h1-18,31-34,43-44H,19-24H2/t31-,32-,33-,34-/m1/s1
InChIKeyGFIZYGKNCFVXIK-YFRBGRBWSA-N
MW678.67 g/mol
LogP7.35
Rot. Bonds17

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

(2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-1,6-bis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol (PubChem CID 3011279) has the molecular formula C36H36F6O6 and a molecular weight of 678.67 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-1,6-bis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-1,6-bis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol
PubChem CID3011279
Molecular FormulaC36H36F6O6
Molecular Weight678.67 g/mol
Exact Mass678.24
IUPAC Name(2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-1,6-bis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol
SMILESO[C@@H]([C@H](O)[C@@H](COCc1ccc(C(F)(F)F)cc1)OCc1ccccc1)[C@@H](COCc1ccc(C(F)(F)F)cc1)OCc1ccccc1
InChIInChI=1S/C36H36F6O6/c37-35(38,39)29-15-11-27(12-16-29)19-45-23-31(47-21-25-7-3-1-4-8-25)33(43)34(44)32(48-22-26-9-5-2-6-10-26)24-46-20-28-13-17-30(18-14-28)36(40,41)42/h1-18,31-34,43-44H,19-24H2/t31-,32-,33-,34-/m1/s1
InChIKeyGFIZYGKNCFVXIK-YFRBGRBWSA-N
XLogP7.35
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.67
LogP ≤ 57.35
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)-2,5-bis(phenylmethoxy)-1,6-bis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-1,6-bis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol (CID 3011279) is (2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-1,6-bis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-1,6-bis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-1,6-bis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol is O[C@@H]([C@H](O)[C@@H](COCc1ccc(C(F)(F)F)cc1)OCc1ccccc1)[C@@H](COCc1ccc(C(F)(F)F)cc1)OCc1ccccc1.
What is the InChIKey of (2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-1,6-bis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol?
The InChIKey is GFIZYGKNCFVXIK-YFRBGRBWSA-N. The full InChI is InChI=1S/C36H36F6O6/c37-35(38,39)29-15-11-27(12-16-29)19-45-23-31(47-21-25-7-3-1-4-8-25)33(43)34(44)32(48-22-26-9-5-2-6-10-26)24-46-20-28-13-17-30(18-14-28)36(40,41)42/h1-18,31-34,43-44H,19-24H2/t31-,32-,33-,34-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-1,6-bis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol?
(2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-1,6-bis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol has a molecular weight of 678.67 g/mol, XLogP of 7.35, 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)-2,5-bis(phenylmethoxy)-1,6-bis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol is sourced from PubChem (CID 3011279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).