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

C38H46O6 — CID 3011253

IUPAC(2R,3S,4S,5R)-1,2,5,6-tetrakis[(4-methylphenyl)methoxy]hexane-3,4-diol
SMILESCc1ccc(COC[C@@H](OCc2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccc(C)cc2)OCc2ccc(C)cc2)cc1
InChIInChI=1S/C38H46O6/c1-27-5-13-31(14-6-27)21-41-25-35(43-23-33-17-9-29(3)10-18-33)37(39)38(40)36(44-24-34-19-11-30(4)12-20-34)26-42-22-32-15-7-28(2)8-16-32/h5-20,35-40H,21-26H2,1-4H3/t35-,36-,37-,38-/m1/s1
InChIKeyAEHKWDXPWMVZCP-SIMZDOAPSA-N
MW598.78 g/mol
LogP6.55
Rot. Bonds17

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

(2R,3S,4S,5R)-1,2,5,6-tetrakis[(4-methylphenyl)methoxy]hexane-3,4-diol (PubChem CID 3011253) has the molecular formula C38H46O6 and a molecular weight of 598.78 g/mol. Its IUPAC name is (2R,3S,4S,5R)-1,2,5,6-tetrakis[(4-methylphenyl)methoxy]hexane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-1,2,5,6-tetrakis[(4-methylphenyl)methoxy]hexane-3,4-diol
PubChem CID3011253
Molecular FormulaC38H46O6
Molecular Weight598.78 g/mol
Exact Mass598.33
IUPAC Name(2R,3S,4S,5R)-1,2,5,6-tetrakis[(4-methylphenyl)methoxy]hexane-3,4-diol
SMILESCc1ccc(COC[C@@H](OCc2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccc(C)cc2)OCc2ccc(C)cc2)cc1
InChIInChI=1S/C38H46O6/c1-27-5-13-31(14-6-27)21-41-25-35(43-23-33-17-9-29(3)10-18-33)37(39)38(40)36(44-24-34-19-11-30(4)12-20-34)26-42-22-32-15-7-28(2)8-16-32/h5-20,35-40H,21-26H2,1-4H3/t35-,36-,37-,38-/m1/s1
InChIKeyAEHKWDXPWMVZCP-SIMZDOAPSA-N
XLogP6.55
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.78
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,5R)-1,2,5,6-tetrakis[(4-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)-1,2,5,6-tetrakis[(4-methylphenyl)methoxy]hexane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-1,2,5,6-tetrakis[(4-methylphenyl)methoxy]hexane-3,4-diol (CID 3011253) is (2R,3S,4S,5R)-1,2,5,6-tetrakis[(4-methylphenyl)methoxy]hexane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-1,2,5,6-tetrakis[(4-methylphenyl)methoxy]hexane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-1,2,5,6-tetrakis[(4-methylphenyl)methoxy]hexane-3,4-diol is Cc1ccc(COC[C@@H](OCc2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H](COCc2ccc(C)cc2)OCc2ccc(C)cc2)cc1.
What is the InChIKey of (2R,3S,4S,5R)-1,2,5,6-tetrakis[(4-methylphenyl)methoxy]hexane-3,4-diol?
The InChIKey is AEHKWDXPWMVZCP-SIMZDOAPSA-N. The full InChI is InChI=1S/C38H46O6/c1-27-5-13-31(14-6-27)21-41-25-35(43-23-33-17-9-29(3)10-18-33)37(39)38(40)36(44-24-34-19-11-30(4)12-20-34)26-42-22-32-15-7-28(2)8-16-32/h5-20,35-40H,21-26H2,1-4H3/t35-,36-,37-,38-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-1,2,5,6-tetrakis[(4-methylphenyl)methoxy]hexane-3,4-diol?
(2R,3S,4S,5R)-1,2,5,6-tetrakis[(4-methylphenyl)methoxy]hexane-3,4-diol has a molecular weight of 598.78 g/mol, XLogP of 6.55, 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-methylphenyl)methoxy]hexane-3,4-diol is sourced from PubChem (CID 3011253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).