5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione;5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione

C41H44O12 — CID 159566138

IUPAC5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione;5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC=Cc1ccc(CC2(Cc3ccccc3)C(=O)OC(C)(C)OC2=O)cc1.CC1(C)OC(=O)C(Cc2ccccc2)C(=O)O1.CC1(C)OC(=O)CC(=O)O1
InChIInChI=1S/C22H22O4.C13H14O4.C6H8O4/c1-4-16-10-12-18(13-11-16)15-22(14-17-8-6-5-7-9-17)19(23)25-21(2,3)26-20(22)24;1-13(2)16-11(14)10(12(15)17-13)8-9-6-4-3-5-7-9;1-6(2)9-4(7)3-5(8)10-6/h4-13H,1,14-15H2,2-3H3;3-7,10H,8H2,1-2H3;3H2,1-2H3
InChIKeyMHFIVBHGLZNZDQ-UHFFFAOYSA-N
MW728.79 g/mol
LogP5.83
Rot. Bonds7

About 5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione;5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione

5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione;5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 159566138) has the molecular formula C41H44O12 and a molecular weight of 728.79 g/mol. Its IUPAC name is 5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione;5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione;5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID159566138
Molecular FormulaC41H44O12
Molecular Weight728.79 g/mol
Exact Mass728.28
IUPAC Name5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione;5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC=Cc1ccc(CC2(Cc3ccccc3)C(=O)OC(C)(C)OC2=O)cc1.CC1(C)OC(=O)C(Cc2ccccc2)C(=O)O1.CC1(C)OC(=O)CC(=O)O1
InChIInChI=1S/C22H22O4.C13H14O4.C6H8O4/c1-4-16-10-12-18(13-11-16)15-22(14-17-8-6-5-7-9-17)19(23)25-21(2,3)26-20(22)24;1-13(2)16-11(14)10(12(15)17-13)8-9-6-4-3-5-7-9;1-6(2)9-4(7)3-5(8)10-6/h4-13H,1,14-15H2,2-3H3;3-7,10H,8H2,1-2H3;3H2,1-2H3
InChIKeyMHFIVBHGLZNZDQ-UHFFFAOYSA-N
XLogP5.83
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.79
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione;5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione;5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione (CID 159566138) is 5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione;5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione;5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione;5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione is C=Cc1ccc(CC2(Cc3ccccc3)C(=O)OC(C)(C)OC2=O)cc1.CC1(C)OC(=O)C(Cc2ccccc2)C(=O)O1.CC1(C)OC(=O)CC(=O)O1.
What is the InChIKey of 5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione;5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is MHFIVBHGLZNZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4.C13H14O4.C6H8O4/c1-4-16-10-12-18(13-11-16)15-22(14-17-8-6-5-7-9-17)19(23)25-21(2,3)26-20(22)24;1-13(2)16-11(14)10(12(15)17-13)8-9-6-4-3-5-7-9;1-6(2)9-4(7)3-5(8)10-6/h4-13H,1,14-15H2,2-3H3;3-7,10H,8H2,1-2H3;3H2,1-2H3.
What are the key properties of 5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione;5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione?
5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione;5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 728.79 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2,2-dimethyl-1,3-dioxane-4,6-dione;5-benzyl-5-[(4-ethenylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione;2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 159566138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).