1,5,6-tris(2-hydroxyethoxy)hexane-2,3,4-triol

C12H26O9 — CID 20813425

IUPAC1,5,6-tris(2-hydroxyethoxy)hexane-2,3,4-triol
SMILESOCCOCC(O)C(O)C(O)C(COCCO)OCCO
InChIInChI=1S/C12H26O9/c13-1-4-19-7-9(16)11(17)12(18)10(21-6-3-15)8-20-5-2-14/h9-18H,1-8H2
InChIKeyHBQQEWWIHDQZTD-UHFFFAOYSA-N
MW314.33 g/mol
LogP-3.54
Rot. Bonds14

About 1,5,6-tris(2-hydroxyethoxy)hexane-2,3,4-triol

1,5,6-tris(2-hydroxyethoxy)hexane-2,3,4-triol (PubChem CID 20813425) has the molecular formula C12H26O9 and a molecular weight of 314.33 g/mol. Its IUPAC name is 1,5,6-tris(2-hydroxyethoxy)hexane-2,3,4-triol.

Molecular Properties

Compound Name1,5,6-tris(2-hydroxyethoxy)hexane-2,3,4-triol
PubChem CID20813425
Molecular FormulaC12H26O9
Molecular Weight314.33 g/mol
Exact Mass314.16
IUPAC Name1,5,6-tris(2-hydroxyethoxy)hexane-2,3,4-triol
SMILESOCCOCC(O)C(O)C(O)C(COCCO)OCCO
InChIInChI=1S/C12H26O9/c13-1-4-19-7-9(16)11(17)12(18)10(21-6-3-15)8-20-5-2-14/h9-18H,1-8H2
InChIKeyHBQQEWWIHDQZTD-UHFFFAOYSA-N
XLogP-3.54
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.33
LogP ≤ 5-3.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,2,4,5-tetrakis(2-hydroxyethoxy)pentan-3-ol
CID 20813416
6-(2-hydroxyethoxy)hexane-1,2,3,4,5-pentol
CID 22287921
5-(2-hydroxyethoxy)hexane-1,2,3,4,6-pentol
CID 86156615
3-[5-(3-amino-3-hydroxyiminopropoxy)-2,3,4,6-tetrahydroxyhexoxy]-N'-hydroxypropanimidamide
CID 123709662
3-[2-(3-amino-3-hydroxyiminopropoxy)-3,4,5,6-tetrahydroxyhexoxy]-N'-hydroxypropanimidamide
CID 123489894
6-[16-(2,3,4,5,6-pentahydroxyhexoxy)hexadecoxy]hexane-1,2,3,4,5-pentol
CID 550069
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-sulfanylethanol
CID 178070711
3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]butane-1,2,4-triol
CID 22358954
1-(2-hydroxyethoxy)propan-2-ol
CID 19360868
2-[2-[1,2-bis(2-hydroxyethoxy)ethoxy]ethoxy]ethanol
CID 174784846
2-[2-(2-hydroxyethoxy)ethoxy]-4-(2-hydroxypropoxy)pentane-1,3-diol
CID 88771519
2-(2-hydroxyethoxy)-3-[2-(2-hydroxyethoxy)ethoxy]propan-1-ol
CID 59567842

Frequently Asked Questions

What is the IUPAC name of 1,5,6-tris(2-hydroxyethoxy)hexane-2,3,4-triol?
The IUPAC name of 1,5,6-tris(2-hydroxyethoxy)hexane-2,3,4-triol (CID 20813425) is 1,5,6-tris(2-hydroxyethoxy)hexane-2,3,4-triol.
What is the SMILES notation for 1,5,6-tris(2-hydroxyethoxy)hexane-2,3,4-triol?
The canonical SMILES for 1,5,6-tris(2-hydroxyethoxy)hexane-2,3,4-triol is OCCOCC(O)C(O)C(O)C(COCCO)OCCO.
What is the InChIKey of 1,5,6-tris(2-hydroxyethoxy)hexane-2,3,4-triol?
The InChIKey is HBQQEWWIHDQZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O9/c13-1-4-19-7-9(16)11(17)12(18)10(21-6-3-15)8-20-5-2-14/h9-18H,1-8H2.
What are the key properties of 1,5,6-tris(2-hydroxyethoxy)hexane-2,3,4-triol?
1,5,6-tris(2-hydroxyethoxy)hexane-2,3,4-triol has a molecular weight of 314.33 g/mol, XLogP of -3.54, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6-tris(2-hydroxyethoxy)hexane-2,3,4-triol is sourced from PubChem (CID 20813425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).