(5R)-5-[(1R,3S,4R)-3-hydroxy-4-methylcyclohexyl]-5-methyloxolan-2-one

C12H20O3 — CID 139588446

IUPAC(5R)-5-[(1R,3S,4R)-3-hydroxy-4-methylcyclohexyl]-5-methyloxolan-2-one
SMILESC[C@@H]1CC[C@@H]([C@@]2(C)CCC(=O)O2)C[C@@H]1O
InChIInChI=1S/C12H20O3/c1-8-3-4-9(7-10(8)13)12(2)6-5-11(14)15-12/h8-10,13H,3-7H2,1-2H3/t8-,9-,10+,12-/m1/s1
InChIKeyOIJGATFXKKQLQB-MWGHHZFTSA-N
MW212.29 g/mol
LogP1.88
Rot. Bonds1

About (5R)-5-[(1R,3S,4R)-3-hydroxy-4-methylcyclohexyl]-5-methyloxolan-2-one

(5R)-5-[(1R,3S,4R)-3-hydroxy-4-methylcyclohexyl]-5-methyloxolan-2-one (PubChem CID 139588446) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (5R)-5-[(1R,3S,4R)-3-hydroxy-4-methylcyclohexyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(1R,3S,4R)-3-hydroxy-4-methylcyclohexyl]-5-methyloxolan-2-one
PubChem CID139588446
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(5R)-5-[(1R,3S,4R)-3-hydroxy-4-methylcyclohexyl]-5-methyloxolan-2-one
SMILESC[C@@H]1CC[C@@H]([C@@]2(C)CCC(=O)O2)C[C@@H]1O
InChIInChI=1S/C12H20O3/c1-8-3-4-9(7-10(8)13)12(2)6-5-11(14)15-12/h8-10,13H,3-7H2,1-2H3/t8-,9-,10+,12-/m1/s1
InChIKeyOIJGATFXKKQLQB-MWGHHZFTSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1R,3S,4R)-3-hydroxy-4-methylcyclohexyl]-5-methyloxolan-2-one?
The IUPAC name of (5R)-5-[(1R,3S,4R)-3-hydroxy-4-methylcyclohexyl]-5-methyloxolan-2-one (CID 139588446) is (5R)-5-[(1R,3S,4R)-3-hydroxy-4-methylcyclohexyl]-5-methyloxolan-2-one.
What is the SMILES notation for (5R)-5-[(1R,3S,4R)-3-hydroxy-4-methylcyclohexyl]-5-methyloxolan-2-one?
The canonical SMILES for (5R)-5-[(1R,3S,4R)-3-hydroxy-4-methylcyclohexyl]-5-methyloxolan-2-one is C[C@@H]1CC[C@@H]([C@@]2(C)CCC(=O)O2)C[C@@H]1O.
What is the InChIKey of (5R)-5-[(1R,3S,4R)-3-hydroxy-4-methylcyclohexyl]-5-methyloxolan-2-one?
The InChIKey is OIJGATFXKKQLQB-MWGHHZFTSA-N. The full InChI is InChI=1S/C12H20O3/c1-8-3-4-9(7-10(8)13)12(2)6-5-11(14)15-12/h8-10,13H,3-7H2,1-2H3/t8-,9-,10+,12-/m1/s1.
What are the key properties of (5R)-5-[(1R,3S,4R)-3-hydroxy-4-methylcyclohexyl]-5-methyloxolan-2-one?
(5R)-5-[(1R,3S,4R)-3-hydroxy-4-methylcyclohexyl]-5-methyloxolan-2-one has a molecular weight of 212.29 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1R,3S,4R)-3-hydroxy-4-methylcyclohexyl]-5-methyloxolan-2-one is sourced from PubChem (CID 139588446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).