2-hydroxy-5-methoxyspiro[5.5]undeca-1,4,9-trien-3-one

C12H14O3 — CID 24974422

IUPAC2-hydroxy-5-methoxyspiro[5.5]undeca-1,4,9-trien-3-one
SMILESCOC1=CC(=O)C(O)=CC12CC=CCC2
InChIInChI=1S/C12H14O3/c1-15-11-7-9(13)10(14)8-12(11)5-3-2-4-6-12/h2-3,7-8,14H,4-6H2,1H3
InChIKeyKMYWSEFIPXDPNM-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.27
Rot. Bonds1

About 2-hydroxy-5-methoxyspiro[5.5]undeca-1,4,9-trien-3-one

2-hydroxy-5-methoxyspiro[5.5]undeca-1,4,9-trien-3-one (PubChem CID 24974422) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-hydroxy-5-methoxyspiro[5.5]undeca-1,4,9-trien-3-one.

Molecular Properties

Compound Name2-hydroxy-5-methoxyspiro[5.5]undeca-1,4,9-trien-3-one
PubChem CID24974422
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2-hydroxy-5-methoxyspiro[5.5]undeca-1,4,9-trien-3-one
SMILESCOC1=CC(=O)C(O)=CC12CC=CCC2
InChIInChI=1S/C12H14O3/c1-15-11-7-9(13)10(14)8-12(11)5-3-2-4-6-12/h2-3,7-8,14H,4-6H2,1H3
InChIKeyKMYWSEFIPXDPNM-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hydroxy-5-methoxyspiro[5.5]undeca-1,4,9-trien-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Hydroxy-4-methoxy-4a-methyl-5,8-dihydronaphthalen-2-one
CID 13443722
10-Methoxy-4-methylspiro[4.5]deca-3,6,9-trien-8-one
CID 166446963
3-Hydroxy-2-(3-methylbutyl)pyran-4-one
CID 14753416
2-(2,2-Dimethylpentyl)-5-hydroxypyran-4-one
CID 141053041
2-(4-Butoxy-2,2-dimethylbutyl)pyran-4-one;2-(2,2-dimethylpentyl)-5-hydroxypyran-4-one
CID 142135869
2-(3,3-Dimethylbutyl)-5-hydroxypyran-4-one
CID 142212043
4-Hydroxy-1,7-dimethoxyspiro[5.5]undeca-1,4,8-trien-3-one
CID 71373915
2-(2,3-Dimethylpentyl)-3-hydroxypyran-4-one
CID 134117180

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methoxyspiro[5.5]undeca-1,4,9-trien-3-one?
The IUPAC name of 2-hydroxy-5-methoxyspiro[5.5]undeca-1,4,9-trien-3-one (CID 24974422) is 2-hydroxy-5-methoxyspiro[5.5]undeca-1,4,9-trien-3-one.
What is the SMILES notation for 2-hydroxy-5-methoxyspiro[5.5]undeca-1,4,9-trien-3-one?
The canonical SMILES for 2-hydroxy-5-methoxyspiro[5.5]undeca-1,4,9-trien-3-one is COC1=CC(=O)C(O)=CC12CC=CCC2.
What is the InChIKey of 2-hydroxy-5-methoxyspiro[5.5]undeca-1,4,9-trien-3-one?
The InChIKey is KMYWSEFIPXDPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-15-11-7-9(13)10(14)8-12(11)5-3-2-4-6-12/h2-3,7-8,14H,4-6H2,1H3.
What are the key properties of 2-hydroxy-5-methoxyspiro[5.5]undeca-1,4,9-trien-3-one?
2-hydroxy-5-methoxyspiro[5.5]undeca-1,4,9-trien-3-one has a molecular weight of 206.24 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methoxyspiro[5.5]undeca-1,4,9-trien-3-one is sourced from PubChem (CID 24974422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).