(1R,4S,6R)-1-(2-hydroxyethyl)-2,2,6-trimethylcyclohexane-1,4-diol

C11H22O3 — CID 98789228

IUPAC(1R,4S,6R)-1-(2-hydroxyethyl)-2,2,6-trimethylcyclohexane-1,4-diol
SMILESC[C@@H]1C[C@H](O)CC(C)(C)[C@@]1(O)CCO
InChIInChI=1S/C11H22O3/c1-8-6-9(13)7-10(2,3)11(8,14)4-5-12/h8-9,12-14H,4-7H2,1-3H3/t8-,9+,11-/m1/s1
InChIKeyQXUANCZURDYUIT-WCABBAIRSA-N
MW202.29 g/mol
LogP0.92
Rot. Bonds2

About (1R,4S,6R)-1-(2-hydroxyethyl)-2,2,6-trimethylcyclohexane-1,4-diol

(1R,4S,6R)-1-(2-hydroxyethyl)-2,2,6-trimethylcyclohexane-1,4-diol (PubChem CID 98789228) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is (1R,4S,6R)-1-(2-hydroxyethyl)-2,2,6-trimethylcyclohexane-1,4-diol.

Molecular Properties

Compound Name(1R,4S,6R)-1-(2-hydroxyethyl)-2,2,6-trimethylcyclohexane-1,4-diol
PubChem CID98789228
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name(1R,4S,6R)-1-(2-hydroxyethyl)-2,2,6-trimethylcyclohexane-1,4-diol
SMILESC[C@@H]1C[C@H](O)CC(C)(C)[C@@]1(O)CCO
InChIInChI=1S/C11H22O3/c1-8-6-9(13)7-10(2,3)11(8,14)4-5-12/h8-9,12-14H,4-7H2,1-3H3/t8-,9+,11-/m1/s1
InChIKeyQXUANCZURDYUIT-WCABBAIRSA-N
XLogP0.92
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R)-1-(2-hydroxyethyl)-2,2,6-trimethylcyclohexane-1,4-diol?
The IUPAC name of (1R,4S,6R)-1-(2-hydroxyethyl)-2,2,6-trimethylcyclohexane-1,4-diol (CID 98789228) is (1R,4S,6R)-1-(2-hydroxyethyl)-2,2,6-trimethylcyclohexane-1,4-diol.
What is the SMILES notation for (1R,4S,6R)-1-(2-hydroxyethyl)-2,2,6-trimethylcyclohexane-1,4-diol?
The canonical SMILES for (1R,4S,6R)-1-(2-hydroxyethyl)-2,2,6-trimethylcyclohexane-1,4-diol is C[C@@H]1C[C@H](O)CC(C)(C)[C@@]1(O)CCO.
What is the InChIKey of (1R,4S,6R)-1-(2-hydroxyethyl)-2,2,6-trimethylcyclohexane-1,4-diol?
The InChIKey is QXUANCZURDYUIT-WCABBAIRSA-N. The full InChI is InChI=1S/C11H22O3/c1-8-6-9(13)7-10(2,3)11(8,14)4-5-12/h8-9,12-14H,4-7H2,1-3H3/t8-,9+,11-/m1/s1.
What are the key properties of (1R,4S,6R)-1-(2-hydroxyethyl)-2,2,6-trimethylcyclohexane-1,4-diol?
(1R,4S,6R)-1-(2-hydroxyethyl)-2,2,6-trimethylcyclohexane-1,4-diol has a molecular weight of 202.29 g/mol, XLogP of 0.92, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R)-1-(2-hydroxyethyl)-2,2,6-trimethylcyclohexane-1,4-diol is sourced from PubChem (CID 98789228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).