3-ethyl-6-(hydroxymethyl)dioxane-4,5-diol

C7H14O5 — CID 123257912

IUPAC3-ethyl-6-(hydroxymethyl)dioxane-4,5-diol
SMILESCCC1OOC(CO)C(O)C1O
InChIInChI=1S/C7H14O5/c1-2-4-6(9)7(10)5(3-8)12-11-4/h4-10H,2-3H2,1H3
InChIKeyZMUMYCNDFFJUBV-UHFFFAOYSA-N
MW178.18 g/mol
LogP-1.19
Rot. Bonds2

About 3-ethyl-6-(hydroxymethyl)dioxane-4,5-diol

3-ethyl-6-(hydroxymethyl)dioxane-4,5-diol (PubChem CID 123257912) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is 3-ethyl-6-(hydroxymethyl)dioxane-4,5-diol.

Molecular Properties

Compound Name3-ethyl-6-(hydroxymethyl)dioxane-4,5-diol
PubChem CID123257912
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name3-ethyl-6-(hydroxymethyl)dioxane-4,5-diol
SMILESCCC1OOC(CO)C(O)C1O
InChIInChI=1S/C7H14O5/c1-2-4-6(9)7(10)5(3-8)12-11-4/h4-10H,2-3H2,1H3
InChIKeyZMUMYCNDFFJUBV-UHFFFAOYSA-N
XLogP-1.19
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,5R)-2-ethyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 59615653
(2R,3S,4R,5S,6R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 131178866
(2R,4R,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89053522
(2R,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89021671
(3R,4S,5R)-5-ethyloxolane-2,3,4-triol
CID 59169178
5-amino-6-ethyl-2-(hydroxymethyl)oxane-3,4-diol
CID 20760770
(3S,4S)-3,4-diethyldioxetane
CID 71414825
(2R,5S)-6-ethyloxane-2,3,4,5-tetrol
CID 163614233
(2R,6S)-6-ethyloxane-2,3,4,5-tetrol
CID 138718011
(2S,3R,4S,5S,6R)-6-ethyloxane-2,3,4,5-tetrol
CID 58340219
(6R)-6-ethyloxane-2,3,4,5-tetrol
CID 59974126
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(hydroxymethyl)dioxane-4,5-diol?
The IUPAC name of 3-ethyl-6-(hydroxymethyl)dioxane-4,5-diol (CID 123257912) is 3-ethyl-6-(hydroxymethyl)dioxane-4,5-diol.
What is the SMILES notation for 3-ethyl-6-(hydroxymethyl)dioxane-4,5-diol?
The canonical SMILES for 3-ethyl-6-(hydroxymethyl)dioxane-4,5-diol is CCC1OOC(CO)C(O)C1O.
What is the InChIKey of 3-ethyl-6-(hydroxymethyl)dioxane-4,5-diol?
The InChIKey is ZMUMYCNDFFJUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5/c1-2-4-6(9)7(10)5(3-8)12-11-4/h4-10H,2-3H2,1H3.
What are the key properties of 3-ethyl-6-(hydroxymethyl)dioxane-4,5-diol?
3-ethyl-6-(hydroxymethyl)dioxane-4,5-diol has a molecular weight of 178.18 g/mol, XLogP of -1.19, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(hydroxymethyl)dioxane-4,5-diol is sourced from PubChem (CID 123257912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).