4-hydroxy-5-methyl-6-oxabicyclo[3.2.1]octan-7-one

C8H12O3 — CID 20576375

IUPAC4-hydroxy-5-methyl-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC12CC(CCC1O)C(=O)O2
InChIInChI=1S/C8H12O3/c1-8-4-5(7(10)11-8)2-3-6(8)9/h5-6,9H,2-4H2,1H3
InChIKeyMKXRZBGOAGVHKT-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.46
Rot. Bonds

About 4-hydroxy-5-methyl-6-oxabicyclo[3.2.1]octan-7-one

4-hydroxy-5-methyl-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 20576375) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name4-hydroxy-5-methyl-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID20576375
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4-hydroxy-5-methyl-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC12CC(CCC1O)C(=O)O2
InChIInChI=1S/C8H12O3/c1-8-4-5(7(10)11-8)2-3-6(8)9/h5-6,9H,2-4H2,1H3
InChIKeyMKXRZBGOAGVHKT-UHFFFAOYSA-N
XLogP0.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methyl-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of 4-hydroxy-5-methyl-6-oxabicyclo[3.2.1]octan-7-one (CID 20576375) is 4-hydroxy-5-methyl-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for 4-hydroxy-5-methyl-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for 4-hydroxy-5-methyl-6-oxabicyclo[3.2.1]octan-7-one is CC12CC(CCC1O)C(=O)O2.
What is the InChIKey of 4-hydroxy-5-methyl-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is MKXRZBGOAGVHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-8-4-5(7(10)11-8)2-3-6(8)9/h5-6,9H,2-4H2,1H3.
What are the key properties of 4-hydroxy-5-methyl-6-oxabicyclo[3.2.1]octan-7-one?
4-hydroxy-5-methyl-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 156.18 g/mol, XLogP of 0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 20576375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).