3-ethyl-2,7-dioxabicyclo[4.2.0]octane-1,4,5-triol

C8H14O5 — CID 91399174

IUPAC3-ethyl-2,7-dioxabicyclo[4.2.0]octane-1,4,5-triol
SMILESCCC1OC2(O)COC2C(O)C1O
InChIInChI=1S/C8H14O5/c1-2-4-5(9)6(10)7-8(11,13-4)3-12-7/h4-7,9-11H,2-3H2,1H3
InChIKeyDWXARFRCONXNET-UHFFFAOYSA-N
MW190.19 g/mol
LogP-1.40
Rot. Bonds1

About 3-ethyl-2,7-dioxabicyclo[4.2.0]octane-1,4,5-triol

3-ethyl-2,7-dioxabicyclo[4.2.0]octane-1,4,5-triol (PubChem CID 91399174) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is 3-ethyl-2,7-dioxabicyclo[4.2.0]octane-1,4,5-triol.

Molecular Properties

Compound Name3-ethyl-2,7-dioxabicyclo[4.2.0]octane-1,4,5-triol
PubChem CID91399174
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name3-ethyl-2,7-dioxabicyclo[4.2.0]octane-1,4,5-triol
SMILESCCC1OC2(O)COC2C(O)C1O
InChIInChI=1S/C8H14O5/c1-2-4-5(9)6(10)7-8(11,13-4)3-12-7/h4-7,9-11H,2-3H2,1H3
InChIKeyDWXARFRCONXNET-UHFFFAOYSA-N
XLogP-1.40
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-2,7-dioxabicyclo[4.2.0]octane-1,4,5-triol with MolForge

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

Launch Full Analysis

Related Compounds

(2S,3R,4S,5S)-2-ethyloxane-3,4,5-triol
CID 134180059
(2R,4R,5S)-2-ethyloxane-3,4,5-triol
CID 121360500
(1R,3R,4S,5S)-3-ethyl-1-methyl-2,8-dioxabicyclo[3.2.1]octan-4-ol
CID 130756819
(3R,4S,5R)-5-ethyloxolane-2,3,4-triol
CID 59169178
(2R,3R,4R,5R)-2-(hydroxymethyl)-4,5-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 57076968
(2S,3R,5S)-2-ethyloxane-3,5-diol
CID 148598014
(2S,3R,4S,5S,6R)-6-ethyloxane-2,3,4,5-tetrol
CID 58340219
(2R,4S,5S)-2-ethyl-5-methyloxolane-3,4-diol
CID 59996451
(2R,5S)-6-ethyloxane-2,3,4,5-tetrol
CID 163614233
(2S,3S,5R)-2-ethyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 59615653
3-ethyl-1,4-dioxan-2-ol
CID 175384665
3-ethyl-6-(hydroxymethyl)dioxane-4,5-diol
CID 123257912

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,7-dioxabicyclo[4.2.0]octane-1,4,5-triol?
The IUPAC name of 3-ethyl-2,7-dioxabicyclo[4.2.0]octane-1,4,5-triol (CID 91399174) is 3-ethyl-2,7-dioxabicyclo[4.2.0]octane-1,4,5-triol.
What is the SMILES notation for 3-ethyl-2,7-dioxabicyclo[4.2.0]octane-1,4,5-triol?
The canonical SMILES for 3-ethyl-2,7-dioxabicyclo[4.2.0]octane-1,4,5-triol is CCC1OC2(O)COC2C(O)C1O.
What is the InChIKey of 3-ethyl-2,7-dioxabicyclo[4.2.0]octane-1,4,5-triol?
The InChIKey is DWXARFRCONXNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-2-4-5(9)6(10)7-8(11,13-4)3-12-7/h4-7,9-11H,2-3H2,1H3.
What are the key properties of 3-ethyl-2,7-dioxabicyclo[4.2.0]octane-1,4,5-triol?
3-ethyl-2,7-dioxabicyclo[4.2.0]octane-1,4,5-triol has a molecular weight of 190.19 g/mol, XLogP of -1.40, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,7-dioxabicyclo[4.2.0]octane-1,4,5-triol is sourced from PubChem (CID 91399174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).