1-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one

C10H12O4 — CID 141250447

IUPAC1-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one
SMILESCCC(=O)C12C=CC(O)=C(OC)C1O2
InChIInChI=1S/C10H12O4/c1-3-7(12)10-5-4-6(11)8(13-2)9(10)14-10/h4-5,9,11H,3H2,1-2H3
InChIKeyAFLNKMHVWNESEL-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.09
Rot. Bonds3

About 1-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one

1-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one (PubChem CID 141250447) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 1-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one
PubChem CID141250447
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name1-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one
SMILESCCC(=O)C12C=CC(O)=C(OC)C1O2
InChIInChI=1S/C10H12O4/c1-3-7(12)10-5-4-6(11)8(13-2)9(10)14-10/h4-5,9,11H,3H2,1-2H3
InChIKeyAFLNKMHVWNESEL-UHFFFAOYSA-N
XLogP1.09
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,2R,3R,6S)-2,3-dihydroxy-7-oxabicyclo[4.1.0]hept-4-en-1-yl]ethanone
CID 126660629
4-Hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141059555
5-Ethoxy-4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141062124
2-Hydroxy-2-methyl-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one
CID 149846820

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one?
The IUPAC name of 1-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one (CID 141250447) is 1-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one?
The canonical SMILES for 1-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one is CCC(=O)C12C=CC(O)=C(OC)C1O2.
What is the InChIKey of 1-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one?
The InChIKey is AFLNKMHVWNESEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-3-7(12)10-5-4-6(11)8(13-2)9(10)14-10/h4-5,9,11H,3H2,1-2H3.
What are the key properties of 1-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one?
1-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one has a molecular weight of 196.20 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one is sourced from PubChem (CID 141250447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).