1-hydroxy-4-methoxy-4a-methyl-5,8-dihydronaphthalen-2-one

C12H14O3 — CID 13443722

IUPAC1-hydroxy-4-methoxy-4a-methyl-5,8-dihydronaphthalen-2-one
SMILESCOC1=CC(=O)C(O)=C2CC=CCC12C
InChIInChI=1S/C12H14O3/c1-12-6-4-3-5-8(12)11(14)9(13)7-10(12)15-2/h3-4,7,14H,5-6H2,1-2H3
InChIKeyWFDMANVBBRQNBA-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.27
Rot. Bonds1

About 1-hydroxy-4-methoxy-4a-methyl-5,8-dihydronaphthalen-2-one

1-hydroxy-4-methoxy-4a-methyl-5,8-dihydronaphthalen-2-one (PubChem CID 13443722) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-hydroxy-4-methoxy-4a-methyl-5,8-dihydronaphthalen-2-one.

Molecular Properties

Compound Name1-hydroxy-4-methoxy-4a-methyl-5,8-dihydronaphthalen-2-one
PubChem CID13443722
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name1-hydroxy-4-methoxy-4a-methyl-5,8-dihydronaphthalen-2-one
SMILESCOC1=CC(=O)C(O)=C2CC=CCC12C
InChIInChI=1S/C12H14O3/c1-12-6-4-3-5-8(12)11(14)9(13)7-10(12)15-2/h3-4,7,14H,5-6H2,1-2H3
InChIKeyWFDMANVBBRQNBA-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'}

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Related Compounds

4-Hydroxy-1-methoxyspiro[5.5]undeca-1,4,8-trien-3-one
CID 24974422
2-(2,2-Dimethylpentyl)-5-hydroxypyran-4-one
CID 141053041

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-methoxy-4a-methyl-5,8-dihydronaphthalen-2-one?
The IUPAC name of 1-hydroxy-4-methoxy-4a-methyl-5,8-dihydronaphthalen-2-one (CID 13443722) is 1-hydroxy-4-methoxy-4a-methyl-5,8-dihydronaphthalen-2-one.
What is the SMILES notation for 1-hydroxy-4-methoxy-4a-methyl-5,8-dihydronaphthalen-2-one?
The canonical SMILES for 1-hydroxy-4-methoxy-4a-methyl-5,8-dihydronaphthalen-2-one is COC1=CC(=O)C(O)=C2CC=CCC12C.
What is the InChIKey of 1-hydroxy-4-methoxy-4a-methyl-5,8-dihydronaphthalen-2-one?
The InChIKey is WFDMANVBBRQNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-12-6-4-3-5-8(12)11(14)9(13)7-10(12)15-2/h3-4,7,14H,5-6H2,1-2H3.
What are the key properties of 1-hydroxy-4-methoxy-4a-methyl-5,8-dihydronaphthalen-2-one?
1-hydroxy-4-methoxy-4a-methyl-5,8-dihydronaphthalen-2-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 1-hydroxy-4-methoxy-4a-methyl-5,8-dihydronaphthalen-2-one is sourced from PubChem (CID 13443722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).