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

C34H36F2O6 — CID 3011257

IUPAC(2R,3S,4S,5R)-2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol
SMILESO[C@@H]([C@H](O)[C@@H](COCc1ccccc1)OCc1ccc(F)cc1)[C@@H](COCc1ccccc1)OCc1ccc(F)cc1
InChIInChI=1S/C34H36F2O6/c35-29-15-11-27(12-16-29)21-41-31(23-39-19-25-7-3-1-4-8-25)33(37)34(38)32(24-40-20-26-9-5-2-6-10-26)42-22-28-13-17-30(36)18-14-28/h1-18,31-34,37-38H,19-24H2/t31-,32-,33-,34-/m1/s1
InChIKeyCABMKWZKECCDDZ-YFRBGRBWSA-N
MW578.65 g/mol
LogP5.59
Rot. Bonds17

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

(2R,3S,4S,5R)-2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol (PubChem CID 3011257) has the molecular formula C34H36F2O6 and a molecular weight of 578.65 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol
PubChem CID3011257
Molecular FormulaC34H36F2O6
Molecular Weight578.65 g/mol
Exact Mass578.25
IUPAC Name(2R,3S,4S,5R)-2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol
SMILESO[C@@H]([C@H](O)[C@@H](COCc1ccccc1)OCc1ccc(F)cc1)[C@@H](COCc1ccccc1)OCc1ccc(F)cc1
InChIInChI=1S/C34H36F2O6/c35-29-15-11-27(12-16-29)21-41-31(23-39-19-25-7-3-1-4-8-25)33(37)34(38)32(24-40-20-26-9-5-2-6-10-26)42-22-28-13-17-30(36)18-14-28/h1-18,31-34,37-38H,19-24H2/t31-,32-,33-,34-/m1/s1
InChIKeyCABMKWZKECCDDZ-YFRBGRBWSA-N
XLogP5.59
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 55.59
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[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol (CID 3011257) is (2R,3S,4S,5R)-2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol is O[C@@H]([C@H](O)[C@@H](COCc1ccccc1)OCc1ccc(F)cc1)[C@@H](COCc1ccccc1)OCc1ccc(F)cc1.
What is the InChIKey of (2R,3S,4S,5R)-2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol?
The InChIKey is CABMKWZKECCDDZ-YFRBGRBWSA-N. The full InChI is InChI=1S/C34H36F2O6/c35-29-15-11-27(12-16-29)21-41-31(23-39-19-25-7-3-1-4-8-25)33(37)34(38)32(24-40-20-26-9-5-2-6-10-26)42-22-28-13-17-30(36)18-14-28/h1-18,31-34,37-38H,19-24H2/t31-,32-,33-,34-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol?
(2R,3S,4S,5R)-2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol has a molecular weight of 578.65 g/mol, XLogP of 5.59, 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[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol is sourced from PubChem (CID 3011257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).