2,2-dimethyl-5-(3-methyl-1-benzofuran-5-carbonyl)-1,3-dioxane-4,6-dione

C16H14O6 — CID 70925392

IUPAC2,2-dimethyl-5-(3-methyl-1-benzofuran-5-carbonyl)-1,3-dioxane-4,6-dione
SMILESCc1coc2ccc(C(=O)C3C(=O)OC(C)(C)OC3=O)cc12
InChIInChI=1S/C16H14O6/c1-8-7-20-11-5-4-9(6-10(8)11)13(17)12-14(18)21-16(2,3)22-15(12)19/h4-7,12H,1-3H3
InChIKeyURMHJLXXGLGOIC-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.38
Rot. Bonds2

About 2,2-dimethyl-5-(3-methyl-1-benzofuran-5-carbonyl)-1,3-dioxane-4,6-dione

2,2-dimethyl-5-(3-methyl-1-benzofuran-5-carbonyl)-1,3-dioxane-4,6-dione (PubChem CID 70925392) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2,2-dimethyl-5-(3-methyl-1-benzofuran-5-carbonyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(3-methyl-1-benzofuran-5-carbonyl)-1,3-dioxane-4,6-dione
PubChem CID70925392
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name2,2-dimethyl-5-(3-methyl-1-benzofuran-5-carbonyl)-1,3-dioxane-4,6-dione
SMILESCc1coc2ccc(C(=O)C3C(=O)OC(C)(C)OC3=O)cc12
InChIInChI=1S/C16H14O6/c1-8-7-20-11-5-4-9(6-10(8)11)13(17)12-14(18)21-16(2,3)22-15(12)19/h4-7,12H,1-3H3
InChIKeyURMHJLXXGLGOIC-UHFFFAOYSA-N
XLogP2.38
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(3-methyl-1-benzofuran-5-carbonyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(3-methyl-1-benzofuran-5-carbonyl)-1,3-dioxane-4,6-dione (CID 70925392) is 2,2-dimethyl-5-(3-methyl-1-benzofuran-5-carbonyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(3-methyl-1-benzofuran-5-carbonyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(3-methyl-1-benzofuran-5-carbonyl)-1,3-dioxane-4,6-dione is Cc1coc2ccc(C(=O)C3C(=O)OC(C)(C)OC3=O)cc12.
What is the InChIKey of 2,2-dimethyl-5-(3-methyl-1-benzofuran-5-carbonyl)-1,3-dioxane-4,6-dione?
The InChIKey is URMHJLXXGLGOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c1-8-7-20-11-5-4-9(6-10(8)11)13(17)12-14(18)21-16(2,3)22-15(12)19/h4-7,12H,1-3H3.
What are the key properties of 2,2-dimethyl-5-(3-methyl-1-benzofuran-5-carbonyl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(3-methyl-1-benzofuran-5-carbonyl)-1,3-dioxane-4,6-dione has a molecular weight of 302.28 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(3-methyl-1-benzofuran-5-carbonyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 70925392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).