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

C36H40F2O6 — CID 3011285

IUPAC(2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(2-methylphenyl)methoxy]hexane-3,4-diol
SMILESCc1ccccc1CO[C@H](COCc1ccccc1F)[C@@H](O)[C@H](O)[C@@H](COCc1ccccc1F)OCc1ccccc1C
InChIInChI=1S/C36H40F2O6/c1-25-11-3-5-13-27(25)21-43-33(23-41-19-29-15-7-9-17-31(29)37)35(39)36(40)34(44-22-28-14-6-4-12-26(28)2)24-42-20-30-16-8-10-18-32(30)38/h3-18,33-36,39-40H,19-24H2,1-2H3/t33-,34-,35-,36-/m1/s1
InChIKeyGRBZOMGFLUVFQC-MGXDLYCJSA-N
MW606.71 g/mol
LogP6.21
Rot. Bonds17

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

(2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(2-methylphenyl)methoxy]hexane-3,4-diol (PubChem CID 3011285) has the molecular formula C36H40F2O6 and a molecular weight of 606.71 g/mol. Its IUPAC name is (2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(2-methylphenyl)methoxy]hexane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(2-methylphenyl)methoxy]hexane-3,4-diol
PubChem CID3011285
Molecular FormulaC36H40F2O6
Molecular Weight606.71 g/mol
Exact Mass606.28
IUPAC Name(2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(2-methylphenyl)methoxy]hexane-3,4-diol
SMILESCc1ccccc1CO[C@H](COCc1ccccc1F)[C@@H](O)[C@H](O)[C@@H](COCc1ccccc1F)OCc1ccccc1C
InChIInChI=1S/C36H40F2O6/c1-25-11-3-5-13-27(25)21-43-33(23-41-19-29-15-7-9-17-31(29)37)35(39)36(40)34(44-22-28-14-6-4-12-26(28)2)24-42-20-30-16-8-10-18-32(30)38/h3-18,33-36,39-40H,19-24H2,1-2H3/t33-,34-,35-,36-/m1/s1
InChIKeyGRBZOMGFLUVFQC-MGXDLYCJSA-N
XLogP6.21
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.71
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(2-methylphenyl)methoxy]hexane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(2-methylphenyl)methoxy]hexane-3,4-diol (CID 3011285) is (2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(2-methylphenyl)methoxy]hexane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(2-methylphenyl)methoxy]hexane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(2-methylphenyl)methoxy]hexane-3,4-diol is Cc1ccccc1CO[C@H](COCc1ccccc1F)[C@@H](O)[C@H](O)[C@@H](COCc1ccccc1F)OCc1ccccc1C.
What is the InChIKey of (2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(2-methylphenyl)methoxy]hexane-3,4-diol?
The InChIKey is GRBZOMGFLUVFQC-MGXDLYCJSA-N. The full InChI is InChI=1S/C36H40F2O6/c1-25-11-3-5-13-27(25)21-43-33(23-41-19-29-15-7-9-17-31(29)37)35(39)36(40)34(44-22-28-14-6-4-12-26(28)2)24-42-20-30-16-8-10-18-32(30)38/h3-18,33-36,39-40H,19-24H2,1-2H3/t33-,34-,35-,36-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(2-methylphenyl)methoxy]hexane-3,4-diol?
(2R,3S,4S,5R)-1,6-bis[(2-fluorophenyl)methoxy]-2,5-bis[(2-methylphenyl)methoxy]hexane-3,4-diol has a molecular weight of 606.71 g/mol, XLogP of 6.21, 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[(2-methylphenyl)methoxy]hexane-3,4-diol is sourced from PubChem (CID 3011285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).