2-[(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)methyl]-5-methoxy-3-propanoylnaphthalene-1,4-dione

C21H20O7 — CID 102251274

IUPAC2-[(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)methyl]-5-methoxy-3-propanoylnaphthalene-1,4-dione
SMILESCCC(=O)C1=C(CC2=CC(=O)OC(C)(C)O2)C(=O)c2cccc(OC)c2C1=O
InChIInChI=1S/C21H20O7/c1-5-14(22)17-13(9-11-10-16(23)28-21(2,3)27-11)19(24)12-7-6-8-15(26-4)18(12)20(17)25/h6-8,10H,5,9H2,1-4H3
InChIKeyASHOJULOZJOILO-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.93
Rot. Bonds5

About 2-[(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)methyl]-5-methoxy-3-propanoylnaphthalene-1,4-dione

2-[(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)methyl]-5-methoxy-3-propanoylnaphthalene-1,4-dione (PubChem CID 102251274) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)methyl]-5-methoxy-3-propanoylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)methyl]-5-methoxy-3-propanoylnaphthalene-1,4-dione
PubChem CID102251274
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name2-[(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)methyl]-5-methoxy-3-propanoylnaphthalene-1,4-dione
SMILESCCC(=O)C1=C(CC2=CC(=O)OC(C)(C)O2)C(=O)c2cccc(OC)c2C1=O
InChIInChI=1S/C21H20O7/c1-5-14(22)17-13(9-11-10-16(23)28-21(2,3)27-11)19(24)12-7-6-8-15(26-4)18(12)20(17)25/h6-8,10H,5,9H2,1-4H3
InChIKeyASHOJULOZJOILO-UHFFFAOYSA-N
XLogP2.93
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)methyl]-5-methoxy-3-propanoylnaphthalene-1,4-dione with MolForge

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Related Compounds

6-[(3-acetyl-5-methoxy-1-oxo-4-trimethylsilyloxy-2H-naphthalen-2-yl)methyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 10884757
dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate
CID 10470278
1,5-dimethoxyfluoren-9-one
CID 19594782
7-methoxy-2,2,5-trimethylnaphtho[3,2-g][1,3]benzodioxine-4,6,11-trione
CID 11057281
1-(2-hydroxyethoxy)-5-methoxyanthracene-9,10-dione
CID 90269328
5-methoxy-2-(5-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)-3-methylnaphthalene-1,4-dione
CID 633617
ethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate
CID 134937894
1-hydroxy-2-(1-hydroxyethyl)-8-methoxyanthracene-9,10-dione
CID 11300971
2-(1-hydroxyethyl)-8-methoxybenzo[f][1]benzofuran-4,9-dione
CID 14861205
1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione
CID 11109668
2,2-dimethyl-6-(2-oxo-2-thiophen-2-ylethyl)-1,3-dioxin-4-one
CID 11265236
7-methoxy-2,2-dimethylbenzo[h]chromene-5,6-dione
CID 71397601

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)methyl]-5-methoxy-3-propanoylnaphthalene-1,4-dione?
The IUPAC name of 2-[(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)methyl]-5-methoxy-3-propanoylnaphthalene-1,4-dione (CID 102251274) is 2-[(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)methyl]-5-methoxy-3-propanoylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)methyl]-5-methoxy-3-propanoylnaphthalene-1,4-dione?
The canonical SMILES for 2-[(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)methyl]-5-methoxy-3-propanoylnaphthalene-1,4-dione is CCC(=O)C1=C(CC2=CC(=O)OC(C)(C)O2)C(=O)c2cccc(OC)c2C1=O.
What is the InChIKey of 2-[(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)methyl]-5-methoxy-3-propanoylnaphthalene-1,4-dione?
The InChIKey is ASHOJULOZJOILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-5-14(22)17-13(9-11-10-16(23)28-21(2,3)27-11)19(24)12-7-6-8-15(26-4)18(12)20(17)25/h6-8,10H,5,9H2,1-4H3.
What are the key properties of 2-[(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)methyl]-5-methoxy-3-propanoylnaphthalene-1,4-dione?
2-[(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)methyl]-5-methoxy-3-propanoylnaphthalene-1,4-dione has a molecular weight of 384.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)methyl]-5-methoxy-3-propanoylnaphthalene-1,4-dione is sourced from PubChem (CID 102251274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).