2-(7-methoxy-2,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetic acid

C15H18O5 — CID 53463441

IUPAC2-(7-methoxy-2,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetic acid
SMILESCOC1=CC(=O)C2CC=C(C)C(CC(=O)O)C2(C)C1=O
InChIInChI=1S/C15H18O5/c1-8-4-5-9-11(16)7-12(20-3)14(19)15(9,2)10(8)6-13(17)18/h4,7,9-10H,5-6H2,1-3H3,(H,17,18)
InChIKeyIRLUJRNAIJSVHC-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.73
Rot. Bonds3

About 2-(7-methoxy-2,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetic acid

2-(7-methoxy-2,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetic acid (PubChem CID 53463441) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 2-(7-methoxy-2,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetic acid.

Molecular Properties

Compound Name2-(7-methoxy-2,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetic acid
PubChem CID53463441
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name2-(7-methoxy-2,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetic acid
SMILESCOC1=CC(=O)C2CC=C(C)C(CC(=O)O)C2(C)C1=O
InChIInChI=1S/C15H18O5/c1-8-4-5-9-11(16)7-12(20-3)14(19)15(9,2)10(8)6-13(17)18/h4,7,9-10H,5-6H2,1-3H3,(H,17,18)
InChIKeyIRLUJRNAIJSVHC-UHFFFAOYSA-N
XLogP1.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(7-methoxy-2,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetic acid 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

(4As,8as)-2-methoxy-6,8a-dimethyl-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
CID 247072
methyl 2-[(1R,4aR,8aR)-7,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetate
CID 13047661
2-[(1S,4aR,8aS)-7-methoxy-8a-(methoxymethyl)-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetic acid
CID 134864786
2-[(1R,4aS,8aR)-7-methoxy-8a-(methoxymethyl)-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetic acid
CID 184296
[(1r,4As,8ar)-7-methoxy-8a-methyl-5,8-dioxo-1,4,4a,5,8,8a-hexahydronaphthalen-1-yl]acetic acid
CID 190769
[(1r,4As,8ar)-7-methoxy-2,8a-dimethyl-5,8-dioxo-1,4,4a,5,8,8a-hexahydronaphthalen-1-yl]acetic acid
CID 190770
[(1r,4As,8ar)-7-methoxy-8a-(methoxymethyl)-5,8-dioxo-1,4,4a,5,8,8a-hexahydronaphthalen-1-yl]acetic acid
CID 190771
[(1r,4Ar,8ar)-7-methoxy-8a-(methoxymethyl)-2-methyl-5,8-dioxo-1,4,4a,5,8,8a-hexahydronaphthalen-1-yl]acetic acid
CID 190772
2-((1R,4aR,8aR)-7-Methoxy-2,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetic acid
CID 190773
2-[(1R,4aR,8aR)-7-methoxy-8a-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetic acid
CID 190776
2-[(1R,4aR,8aR)-7-methoxy-8a-(methoxymethyl)-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]acetic acid
CID 190777
methyl 2-(7-methoxy-8a-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetate
CID 336219

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-2,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetic acid?
The IUPAC name of 2-(7-methoxy-2,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetic acid (CID 53463441) is 2-(7-methoxy-2,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetic acid.
What is the SMILES notation for 2-(7-methoxy-2,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetic acid?
The canonical SMILES for 2-(7-methoxy-2,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetic acid is COC1=CC(=O)C2CC=C(C)C(CC(=O)O)C2(C)C1=O.
What is the InChIKey of 2-(7-methoxy-2,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetic acid?
The InChIKey is IRLUJRNAIJSVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-8-4-5-9-11(16)7-12(20-3)14(19)15(9,2)10(8)6-13(17)18/h4,7,9-10H,5-6H2,1-3H3,(H,17,18).
What are the key properties of 2-(7-methoxy-2,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetic acid?
2-(7-methoxy-2,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetic acid has a molecular weight of 278.30 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-2,8a-dimethyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl)acetic acid is sourced from PubChem (CID 53463441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).