3-hydroxy-6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C9H12O3 — CID 5252436

IUPAC3-hydroxy-6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC12CC3CC1C(O)(C3)OC2=O
InChIInChI=1S/C9H12O3/c1-8-3-5-2-6(8)9(11,4-5)12-7(8)10/h5-6,11H,2-4H2,1H3
InChIKeyBFNWVRGQJOYGRM-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.67
Rot. Bonds

About 3-hydroxy-6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one

3-hydroxy-6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 5252436) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name3-hydroxy-6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID5252436
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-hydroxy-6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC12CC3CC1C(O)(C3)OC2=O
InChIInChI=1S/C9H12O3/c1-8-3-5-2-6(8)9(11,4-5)12-7(8)10/h5-6,11H,2-4H2,1H3
InChIKeyBFNWVRGQJOYGRM-UHFFFAOYSA-N
XLogP0.67
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 ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 3-hydroxy-6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 5252436) is 3-hydroxy-6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 3-hydroxy-6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 3-hydroxy-6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is CC12CC3CC1C(O)(C3)OC2=O.
What is the InChIKey of 3-hydroxy-6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is BFNWVRGQJOYGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-8-3-5-2-6(8)9(11,4-5)12-7(8)10/h5-6,11H,2-4H2,1H3.
What are the key properties of 3-hydroxy-6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
3-hydroxy-6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 168.19 g/mol, XLogP of 0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 5252436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).