(2R,4S,5R,6R,8R)-2-(2-hydroxyethyl)-8-methyl-1,7-dioxaspiro[5.5]undecane-4,5-diol

C12H22O5 — CID 16746176

IUPAC(2R,4S,5R,6R,8R)-2-(2-hydroxyethyl)-8-methyl-1,7-dioxaspiro[5.5]undecane-4,5-diol
SMILESC[C@@H]1CCC[C@]2(O[C@H](CCO)C[C@H](O)[C@H]2O)O1
InChIInChI=1S/C12H22O5/c1-8-3-2-5-12(16-8)11(15)10(14)7-9(17-12)4-6-13/h8-11,13-15H,2-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1
InChIKeyZNKRNBMMTYREOQ-RMPHRYRLSA-N
MW246.30 g/mol
LogP0.16
Rot. Bonds2

About (2R,4S,5R,6R,8R)-2-(2-hydroxyethyl)-8-methyl-1,7-dioxaspiro[5.5]undecane-4,5-diol

(2R,4S,5R,6R,8R)-2-(2-hydroxyethyl)-8-methyl-1,7-dioxaspiro[5.5]undecane-4,5-diol (PubChem CID 16746176) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (2R,4S,5R,6R,8R)-2-(2-hydroxyethyl)-8-methyl-1,7-dioxaspiro[5.5]undecane-4,5-diol.

Molecular Properties

Compound Name(2R,4S,5R,6R,8R)-2-(2-hydroxyethyl)-8-methyl-1,7-dioxaspiro[5.5]undecane-4,5-diol
PubChem CID16746176
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(2R,4S,5R,6R,8R)-2-(2-hydroxyethyl)-8-methyl-1,7-dioxaspiro[5.5]undecane-4,5-diol
SMILESC[C@@H]1CCC[C@]2(O[C@H](CCO)C[C@H](O)[C@H]2O)O1
InChIInChI=1S/C12H22O5/c1-8-3-2-5-12(16-8)11(15)10(14)7-9(17-12)4-6-13/h8-11,13-15H,2-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1
InChIKeyZNKRNBMMTYREOQ-RMPHRYRLSA-N
XLogP0.16
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R,8R)-2-(2-hydroxyethyl)-8-methyl-1,7-dioxaspiro[5.5]undecane-4,5-diol?
The IUPAC name of (2R,4S,5R,6R,8R)-2-(2-hydroxyethyl)-8-methyl-1,7-dioxaspiro[5.5]undecane-4,5-diol (CID 16746176) is (2R,4S,5R,6R,8R)-2-(2-hydroxyethyl)-8-methyl-1,7-dioxaspiro[5.5]undecane-4,5-diol.
What is the SMILES notation for (2R,4S,5R,6R,8R)-2-(2-hydroxyethyl)-8-methyl-1,7-dioxaspiro[5.5]undecane-4,5-diol?
The canonical SMILES for (2R,4S,5R,6R,8R)-2-(2-hydroxyethyl)-8-methyl-1,7-dioxaspiro[5.5]undecane-4,5-diol is C[C@@H]1CCC[C@]2(O[C@H](CCO)C[C@H](O)[C@H]2O)O1.
What is the InChIKey of (2R,4S,5R,6R,8R)-2-(2-hydroxyethyl)-8-methyl-1,7-dioxaspiro[5.5]undecane-4,5-diol?
The InChIKey is ZNKRNBMMTYREOQ-RMPHRYRLSA-N. The full InChI is InChI=1S/C12H22O5/c1-8-3-2-5-12(16-8)11(15)10(14)7-9(17-12)4-6-13/h8-11,13-15H,2-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1.
What are the key properties of (2R,4S,5R,6R,8R)-2-(2-hydroxyethyl)-8-methyl-1,7-dioxaspiro[5.5]undecane-4,5-diol?
(2R,4S,5R,6R,8R)-2-(2-hydroxyethyl)-8-methyl-1,7-dioxaspiro[5.5]undecane-4,5-diol has a molecular weight of 246.30 g/mol, XLogP of 0.16, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6R,8R)-2-(2-hydroxyethyl)-8-methyl-1,7-dioxaspiro[5.5]undecane-4,5-diol is sourced from PubChem (CID 16746176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).