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

C15H18O6 — CID 10334619

IUPAC5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(CC2C(=O)OC(C)(C)OC2=O)cc1OC
InChIInChI=1S/C15H18O6/c1-15(2)20-13(16)10(14(17)21-15)7-9-5-6-11(18-3)12(8-9)19-4/h5-6,8,10H,7H2,1-4H3
InChIKeySVROKFYAGBDWRB-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.70
Rot. Bonds4

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

5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 10334619) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID10334619
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccc(CC2C(=O)OC(C)(C)OC2=O)cc1OC
InChIInChI=1S/C15H18O6/c1-15(2)20-13(16)10(14(17)21-15)7-9-5-6-11(18-3)12(8-9)19-4/h5-6,8,10H,7H2,1-4H3
InChIKeySVROKFYAGBDWRB-UHFFFAOYSA-N
XLogP1.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.70
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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Related Compounds

5-[3-(3,4-dimethoxyphenyl)propyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11267232
5-[(3-methoxy-4-nitrophenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 68512960
2-[(3,4-dimethoxyphenyl)methyl]-6-[(3-methoxy-4-methylphenyl)methyl]cyclohexan-1-one
CID 20608911
6-cyclopentyl-6-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]oxane-2,4-dione
CID 16728834
2-[(3,4-dimethoxyphenyl)methyl]-1,3-dioxolane
CID 24727770
4-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one
CID 13184641
2-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-3-one
CID 83841846
N-cyclopropyl-2-methyl-3,5-dioxo-4-[(3,4,5-trimethoxyphenyl)methyl]oxolane-2-carboxamide
CID 91932950
(3S,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 10993417
(3S)-3-[(3,4-dimethoxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 42629980
(5S)-5-[(3,4-dimethoxyphenyl)methyl]-5-methyl-1,3-oxazolidin-2-one
CID 97054788
5-[5-(4-methoxyphenyl)pentyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 132539772

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 10334619) is 5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1ccc(CC2C(=O)OC(C)(C)OC2=O)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is SVROKFYAGBDWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-15(2)20-13(16)10(14(17)21-15)7-9-5-6-11(18-3)12(8-9)19-4/h5-6,8,10H,7H2,1-4H3.
What are the key properties of 5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 294.30 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 10334619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).