5-(2-hydroxy-4-methylphenyl)-2-[2-(4-hydroxy-3-methylphenyl)ethyl]hexane-1,3-diol

C22H30O4 — CID 67799632

IUPAC5-(2-hydroxy-4-methylphenyl)-2-[2-(4-hydroxy-3-methylphenyl)ethyl]hexane-1,3-diol
SMILESCc1ccc(C(C)CC(O)C(CO)CCc2ccc(O)c(C)c2)c(O)c1
InChIInChI=1S/C22H30O4/c1-14-4-8-19(22(26)10-14)15(2)12-21(25)18(13-23)7-5-17-6-9-20(24)16(3)11-17/h4,6,8-11,15,18,21,23-26H,5,7,12-13H2,1-3H3
InChIKeyZRXLMNICDOBJHP-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.81
Rot. Bonds8

About 5-(2-hydroxy-4-methylphenyl)-2-[2-(4-hydroxy-3-methylphenyl)ethyl]hexane-1,3-diol

5-(2-hydroxy-4-methylphenyl)-2-[2-(4-hydroxy-3-methylphenyl)ethyl]hexane-1,3-diol (PubChem CID 67799632) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 5-(2-hydroxy-4-methylphenyl)-2-[2-(4-hydroxy-3-methylphenyl)ethyl]hexane-1,3-diol.

Molecular Properties

Compound Name5-(2-hydroxy-4-methylphenyl)-2-[2-(4-hydroxy-3-methylphenyl)ethyl]hexane-1,3-diol
PubChem CID67799632
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name5-(2-hydroxy-4-methylphenyl)-2-[2-(4-hydroxy-3-methylphenyl)ethyl]hexane-1,3-diol
SMILESCc1ccc(C(C)CC(O)C(CO)CCc2ccc(O)c(C)c2)c(O)c1
InChIInChI=1S/C22H30O4/c1-14-4-8-19(22(26)10-14)15(2)12-21(25)18(13-23)7-5-17-6-9-20(24)16(3)11-17/h4,6,8-11,15,18,21,23-26H,5,7,12-13H2,1-3H3
InChIKeyZRXLMNICDOBJHP-UHFFFAOYSA-N
XLogP3.81
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-4-methylphenyl)-2-[2-(4-hydroxy-3-methylphenyl)ethyl]hexane-1,3-diol?
The IUPAC name of 5-(2-hydroxy-4-methylphenyl)-2-[2-(4-hydroxy-3-methylphenyl)ethyl]hexane-1,3-diol (CID 67799632) is 5-(2-hydroxy-4-methylphenyl)-2-[2-(4-hydroxy-3-methylphenyl)ethyl]hexane-1,3-diol.
What is the SMILES notation for 5-(2-hydroxy-4-methylphenyl)-2-[2-(4-hydroxy-3-methylphenyl)ethyl]hexane-1,3-diol?
The canonical SMILES for 5-(2-hydroxy-4-methylphenyl)-2-[2-(4-hydroxy-3-methylphenyl)ethyl]hexane-1,3-diol is Cc1ccc(C(C)CC(O)C(CO)CCc2ccc(O)c(C)c2)c(O)c1.
What is the InChIKey of 5-(2-hydroxy-4-methylphenyl)-2-[2-(4-hydroxy-3-methylphenyl)ethyl]hexane-1,3-diol?
The InChIKey is ZRXLMNICDOBJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-14-4-8-19(22(26)10-14)15(2)12-21(25)18(13-23)7-5-17-6-9-20(24)16(3)11-17/h4,6,8-11,15,18,21,23-26H,5,7,12-13H2,1-3H3.
What are the key properties of 5-(2-hydroxy-4-methylphenyl)-2-[2-(4-hydroxy-3-methylphenyl)ethyl]hexane-1,3-diol?
5-(2-hydroxy-4-methylphenyl)-2-[2-(4-hydroxy-3-methylphenyl)ethyl]hexane-1,3-diol has a molecular weight of 358.48 g/mol, XLogP of 3.81, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-4-methylphenyl)-2-[2-(4-hydroxy-3-methylphenyl)ethyl]hexane-1,3-diol is sourced from PubChem (CID 67799632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).