(2S,4R,5S,6R)-2-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecane-4,5-diol

C11H20O5 — CID 23723024

IUPAC(2S,4R,5S,6R)-2-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecane-4,5-diol
SMILESOCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(CCCCO2)O1
InChIInChI=1S/C11H20O5/c12-5-3-8-7-9(13)10(14)11(16-8)4-1-2-6-15-11/h8-10,12-14H,1-7H2/t8-,9+,10-,11+/m0/s1
InChIKeyJGQGCDRSYLUANL-ZRUFSTJUSA-N
MW232.28 g/mol
LogP-0.22
Rot. Bonds2

About (2S,4R,5S,6R)-2-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecane-4,5-diol

(2S,4R,5S,6R)-2-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecane-4,5-diol (PubChem CID 23723024) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2S,4R,5S,6R)-2-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecane-4,5-diol.

Molecular Properties

Compound Name(2S,4R,5S,6R)-2-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecane-4,5-diol
PubChem CID23723024
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name(2S,4R,5S,6R)-2-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecane-4,5-diol
SMILESOCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(CCCCO2)O1
InChIInChI=1S/C11H20O5/c12-5-3-8-7-9(13)10(14)11(16-8)4-1-2-6-15-11/h8-10,12-14H,1-7H2/t8-,9+,10-,11+/m0/s1
InChIKeyJGQGCDRSYLUANL-ZRUFSTJUSA-N
XLogP-0.22
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S,6R)-2-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecane-4,5-diol?
The IUPAC name of (2S,4R,5S,6R)-2-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecane-4,5-diol (CID 23723024) is (2S,4R,5S,6R)-2-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecane-4,5-diol.
What is the SMILES notation for (2S,4R,5S,6R)-2-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecane-4,5-diol?
The canonical SMILES for (2S,4R,5S,6R)-2-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecane-4,5-diol is OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(CCCCO2)O1.
What is the InChIKey of (2S,4R,5S,6R)-2-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecane-4,5-diol?
The InChIKey is JGQGCDRSYLUANL-ZRUFSTJUSA-N. The full InChI is InChI=1S/C11H20O5/c12-5-3-8-7-9(13)10(14)11(16-8)4-1-2-6-15-11/h8-10,12-14H,1-7H2/t8-,9+,10-,11+/m0/s1.
What are the key properties of (2S,4R,5S,6R)-2-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecane-4,5-diol?
(2S,4R,5S,6R)-2-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecane-4,5-diol has a molecular weight of 232.28 g/mol, XLogP of -0.22, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S,6R)-2-(2-hydroxyethyl)-1,7-dioxaspiro[5.5]undecane-4,5-diol is sourced from PubChem (CID 23723024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).