2-acetyl-7-methoxy-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one

C11H12O4 — CID 11769695

IUPAC2-acetyl-7-methoxy-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESCOC1=CC2(OC2(C)C(C)=O)C(=O)C=C1
InChIInChI=1S/C11H12O4/c1-7(12)10(2)11(15-10)6-8(14-3)4-5-9(11)13/h4-6H,1-3H3
InChIKeyJSKZDGRABFPVNO-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.77
Rot. Bonds2

About 2-acetyl-7-methoxy-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one

2-acetyl-7-methoxy-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one (PubChem CID 11769695) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 2-acetyl-7-methoxy-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one.

Molecular Properties

Compound Name2-acetyl-7-methoxy-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
PubChem CID11769695
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name2-acetyl-7-methoxy-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESCOC1=CC2(OC2(C)C(C)=O)C(=O)C=C1
InChIInChI=1S/C11H12O4/c1-7(12)10(2)11(15-10)6-8(14-3)4-5-9(11)13/h4-6H,1-3H3
InChIKeyJSKZDGRABFPVNO-UHFFFAOYSA-N
XLogP0.77
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-acetyl-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-7-carboxylate
CID 10922938
2-Acetyl-7-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 11075347
6-Methoxy-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-8-carbaldehyde
CID 15173296
[6-Oxo-1-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] acetate
CID 21598731
(3R)-6-methoxy-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-8-carbaldehyde
CID 101082408
(2R)-2-acetyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 101669242
ethyl (2R)-2-acetyl-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-7-carboxylate
CID 101669244
(2R)-2-acetyl-7-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 101669246
(2R)-2-acetyl-7-methoxy-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 101669248
(1S,6R)-4-methoxy-1-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 102190223
(3R)-6-methoxy-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-8-carbaldehyde
CID 131169372
4-Methoxy-1-prop-1-enyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 163014231

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-7-methoxy-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The IUPAC name of 2-acetyl-7-methoxy-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one (CID 11769695) is 2-acetyl-7-methoxy-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one.
What is the SMILES notation for 2-acetyl-7-methoxy-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The canonical SMILES for 2-acetyl-7-methoxy-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one is COC1=CC2(OC2(C)C(C)=O)C(=O)C=C1.
What is the InChIKey of 2-acetyl-7-methoxy-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The InChIKey is JSKZDGRABFPVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-7(12)10(2)11(15-10)6-8(14-3)4-5-9(11)13/h4-6H,1-3H3.
What are the key properties of 2-acetyl-7-methoxy-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
2-acetyl-7-methoxy-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one has a molecular weight of 208.21 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-7-methoxy-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one is sourced from PubChem (CID 11769695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).