2-hydroxy-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C9H12O3 — CID 20576379

IUPAC2-hydroxy-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC12CC3C(=O)OC(C3C1)C2O
InChIInChI=1S/C9H12O3/c1-9-2-4-5(3-9)8(11)12-6(4)7(9)10/h4-7,10H,2-3H2,1H3
InChIKeyLFYQLXRFVHZTQG-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.32
Rot. Bonds

About 2-hydroxy-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one

2-hydroxy-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 20576379) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-hydroxy-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name2-hydroxy-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID20576379
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-hydroxy-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC12CC3C(=O)OC(C3C1)C2O
InChIInChI=1S/C9H12O3/c1-9-2-4-5(3-9)8(11)12-6(4)7(9)10/h4-7,10H,2-3H2,1H3
InChIKeyLFYQLXRFVHZTQG-UHFFFAOYSA-N
XLogP0.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 2-hydroxy-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 20576379) is 2-hydroxy-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 2-hydroxy-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 2-hydroxy-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is CC12CC3C(=O)OC(C3C1)C2O.
What is the InChIKey of 2-hydroxy-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is LFYQLXRFVHZTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9-2-4-5(3-9)8(11)12-6(4)7(9)10/h4-7,10H,2-3H2,1H3.
What are the key properties of 2-hydroxy-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
2-hydroxy-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 168.19 g/mol, XLogP of 0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 20576379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).