1-hydroxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

C8H8O3 — CID 14087803

IUPAC1-hydroxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCC12C=CC(=O)C(O)(C=C1)O2
InChIInChI=1S/C8H8O3/c1-7-3-2-6(9)8(10,11-7)5-4-7/h2-5,10H,1H3
InChIKeyKCASXUNOGTWUGY-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.16
Rot. Bonds

About 1-hydroxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

1-hydroxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (PubChem CID 14087803) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 1-hydroxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.

Molecular Properties

Compound Name1-hydroxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
PubChem CID14087803
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name1-hydroxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCC12C=CC(=O)C(O)(C=C1)O2
InChIInChI=1S/C8H8O3/c1-7-3-2-6(9)8(10,11-7)5-4-7/h2-5,10H,1H3
InChIKeyKCASXUNOGTWUGY-UHFFFAOYSA-N
XLogP0.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-Hydroxy-2,2,6-trimethyl-2H-pyran-3(6H)-one
CID 11126499
2,6-Diethyl-6-hydroxy-2-methylpyran-3-one
CID 134860262
6-Ethyl-6-hydroxy-2,2-dimethylpyran-3-one
CID 135058249
6-Butyl-6-hydroxy-2,2-dimethylpyran-3-one
CID 135058375
2,2-Diethyl-6-hydroxy-6-methylpyran-3-one
CID 135059633
6-Hydroxy-2,2-dimethyl-6-propylpyran-3-one
CID 135075746
5-Butyl-1-hydroxy-8-oxabicyclo(3.2.1)octa-3,6-dien-2-one
CID 14087805
5-Ethenyl-1-hydroxy-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
CID 14087804
6-Ethyl-6-hydroxypyran-3-one
CID 14827352
6-Hydroperoxy-2,2,6-trimethylpyran-3-one
CID 15526397
(2R)-6-hydroxy-2-methyl-6-prop-2-enylpyran-3-one
CID 72707768
(2S)-2,6-diethyl-6-hydroxypyran-3-one
CID 101482340

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The IUPAC name of 1-hydroxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (CID 14087803) is 1-hydroxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.
What is the SMILES notation for 1-hydroxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The canonical SMILES for 1-hydroxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is CC12C=CC(=O)C(O)(C=C1)O2.
What is the InChIKey of 1-hydroxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The InChIKey is KCASXUNOGTWUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-7-3-2-6(9)8(10,11-7)5-4-7/h2-5,10H,1H3.
What are the key properties of 1-hydroxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
1-hydroxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one has a molecular weight of 152.15 g/mol, XLogP of 0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is sourced from PubChem (CID 14087803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).