7-hydroxy-5-methyl-2-oxabicyclo[3.2.2]nonan-3-one

C9H14O3 — CID 130144142

IUPAC7-hydroxy-5-methyl-2-oxabicyclo[3.2.2]nonan-3-one
SMILESCC12CCC(OC(=O)C1)C(O)C2
InChIInChI=1S/C9H14O3/c1-9-3-2-7(6(10)4-9)12-8(11)5-9/h6-7,10H,2-5H2,1H3
InChIKeyUBJIETKCLMGXOG-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.85
Rot. Bonds

About 7-hydroxy-5-methyl-2-oxabicyclo[3.2.2]nonan-3-one

7-hydroxy-5-methyl-2-oxabicyclo[3.2.2]nonan-3-one (PubChem CID 130144142) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 7-hydroxy-5-methyl-2-oxabicyclo[3.2.2]nonan-3-one.

Molecular Properties

Compound Name7-hydroxy-5-methyl-2-oxabicyclo[3.2.2]nonan-3-one
PubChem CID130144142
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name7-hydroxy-5-methyl-2-oxabicyclo[3.2.2]nonan-3-one
SMILESCC12CCC(OC(=O)C1)C(O)C2
InChIInChI=1S/C9H14O3/c1-9-3-2-7(6(10)4-9)12-8(11)5-9/h6-7,10H,2-5H2,1H3
InChIKeyUBJIETKCLMGXOG-UHFFFAOYSA-N
XLogP0.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 131041836
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(1R,2S,6R,7S,8R)-6-(hydroxymethyl)-2,6,7-trimethyl-9-oxatricyclo[6.3.1.01,5]dodec-4-ene-3,10-dione
CID 10015667
(6aS,9aS,9bS)-6a-methyl-2,4a,5,6,8,9,9a,9b-octahydro-1H-cyclopenta[f]chromene-3,7-dione
CID 129079988
(1S,4R,5S)-1,4-dimethylbicyclo[3.2.1]octan-3-one
CID 124563688
7-(2-hydroxyethyl)-4,7-dimethyl-4,4a,5,6,8,8a-hexahydro-3H-chromen-2-one
CID 146182288
(3aR,3bS,5aS,6S,8aS,8bS)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e][1]benzofuran-2-one
CID 58356573
(2R)-2-tert-butyl-6,6-dimethyl-1,3-dioxan-4-one
CID 14114159
(3aR,6aR)-3a-hydroxy-4,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 10630599
(5R)-4-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-one
CID 45103169
6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydro-3H-pentalen-1-one
CID 85299327
4-hydroxy-1,2-dimethylbicyclo[3.2.1]octan-6-one
CID 14357181

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5-methyl-2-oxabicyclo[3.2.2]nonan-3-one?
The IUPAC name of 7-hydroxy-5-methyl-2-oxabicyclo[3.2.2]nonan-3-one (CID 130144142) is 7-hydroxy-5-methyl-2-oxabicyclo[3.2.2]nonan-3-one.
What is the SMILES notation for 7-hydroxy-5-methyl-2-oxabicyclo[3.2.2]nonan-3-one?
The canonical SMILES for 7-hydroxy-5-methyl-2-oxabicyclo[3.2.2]nonan-3-one is CC12CCC(OC(=O)C1)C(O)C2.
What is the InChIKey of 7-hydroxy-5-methyl-2-oxabicyclo[3.2.2]nonan-3-one?
The InChIKey is UBJIETKCLMGXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-9-3-2-7(6(10)4-9)12-8(11)5-9/h6-7,10H,2-5H2,1H3.
What are the key properties of 7-hydroxy-5-methyl-2-oxabicyclo[3.2.2]nonan-3-one?
7-hydroxy-5-methyl-2-oxabicyclo[3.2.2]nonan-3-one has a molecular weight of 170.21 g/mol, XLogP of 0.85, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5-methyl-2-oxabicyclo[3.2.2]nonan-3-one is sourced from PubChem (CID 130144142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).