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

C38H34F12O6 — CID 3011254

IUPAC(2R,3S,4S,5R)-1,2,5,6-tetrakis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol
SMILESO[C@@H]([C@H](O)[C@@H](COCc1ccc(C(F)(F)F)cc1)OCc1ccc(C(F)(F)F)cc1)[C@@H](COCc1ccc(C(F)(F)F)cc1)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C38H34F12O6/c39-35(40,41)27-9-1-23(2-10-27)17-53-21-31(55-19-25-5-13-29(14-6-25)37(45,46)47)33(51)34(52)32(56-20-26-7-15-30(16-8-26)38(48,49)50)22-54-18-24-3-11-28(12-4-24)36(42,43)44/h1-16,31-34,51-52H,17-22H2/t31-,32-,33-,34-/m1/s1
InChIKeyFYKYGZKLICONGQ-YFRBGRBWSA-N
MW814.66 g/mol
LogP9.39
Rot. Bonds17

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

(2R,3S,4S,5R)-1,2,5,6-tetrakis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol (PubChem CID 3011254) has the molecular formula C38H34F12O6 and a molecular weight of 814.66 g/mol. Its IUPAC name is (2R,3S,4S,5R)-1,2,5,6-tetrakis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-1,2,5,6-tetrakis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol
PubChem CID3011254
Molecular FormulaC38H34F12O6
Molecular Weight814.66 g/mol
Exact Mass814.22
IUPAC Name(2R,3S,4S,5R)-1,2,5,6-tetrakis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol
SMILESO[C@@H]([C@H](O)[C@@H](COCc1ccc(C(F)(F)F)cc1)OCc1ccc(C(F)(F)F)cc1)[C@@H](COCc1ccc(C(F)(F)F)cc1)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C38H34F12O6/c39-35(40,41)27-9-1-23(2-10-27)17-53-21-31(55-19-25-5-13-29(14-6-25)37(45,46)47)33(51)34(52)32(56-20-26-7-15-30(16-8-26)38(48,49)50)22-54-18-24-3-11-28(12-4-24)36(42,43)44/h1-16,31-34,51-52H,17-22H2/t31-,32-,33-,34-/m1/s1
InChIKeyFYKYGZKLICONGQ-YFRBGRBWSA-N
XLogP9.39
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.66
LogP ≤ 59.39
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)-1,2,5,6-tetrakis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-1,2,5,6-tetrakis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol (CID 3011254) is (2R,3S,4S,5R)-1,2,5,6-tetrakis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-1,2,5,6-tetrakis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-1,2,5,6-tetrakis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol is O[C@@H]([C@H](O)[C@@H](COCc1ccc(C(F)(F)F)cc1)OCc1ccc(C(F)(F)F)cc1)[C@@H](COCc1ccc(C(F)(F)F)cc1)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R,3S,4S,5R)-1,2,5,6-tetrakis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol?
The InChIKey is FYKYGZKLICONGQ-YFRBGRBWSA-N. The full InChI is InChI=1S/C38H34F12O6/c39-35(40,41)27-9-1-23(2-10-27)17-53-21-31(55-19-25-5-13-29(14-6-25)37(45,46)47)33(51)34(52)32(56-20-26-7-15-30(16-8-26)38(48,49)50)22-54-18-24-3-11-28(12-4-24)36(42,43)44/h1-16,31-34,51-52H,17-22H2/t31-,32-,33-,34-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-1,2,5,6-tetrakis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol?
(2R,3S,4S,5R)-1,2,5,6-tetrakis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol has a molecular weight of 814.66 g/mol, XLogP of 9.39, 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)-1,2,5,6-tetrakis[[4-(trifluoromethyl)phenyl]methoxy]hexane-3,4-diol is sourced from PubChem (CID 3011254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).