5-[(2-methoxyphenyl)methyl]-2,2-dimethyl-5-[(2S)-2-methyl-3-oxo-3-phenylpropyl]-1,3-dioxane-4,6-dione

C24H26O6 — CID 132558672

IUPAC5-[(2-methoxyphenyl)methyl]-2,2-dimethyl-5-[(2S)-2-methyl-3-oxo-3-phenylpropyl]-1,3-dioxane-4,6-dione
SMILESCOc1ccccc1CC1(C[C@H](C)C(=O)c2ccccc2)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C24H26O6/c1-16(20(25)17-10-6-5-7-11-17)14-24(15-18-12-8-9-13-19(18)28-4)21(26)29-23(2,3)30-22(24)27/h5-13,16H,14-15H2,1-4H3/t16-/m0/s1
InChIKeyDGPQQSALWILNNB-INIZCTEOSA-N
MW410.47 g/mol
LogP3.97
Rot. Bonds7

About 5-[(2-methoxyphenyl)methyl]-2,2-dimethyl-5-[(2S)-2-methyl-3-oxo-3-phenylpropyl]-1,3-dioxane-4,6-dione

5-[(2-methoxyphenyl)methyl]-2,2-dimethyl-5-[(2S)-2-methyl-3-oxo-3-phenylpropyl]-1,3-dioxane-4,6-dione (PubChem CID 132558672) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is 5-[(2-methoxyphenyl)methyl]-2,2-dimethyl-5-[(2S)-2-methyl-3-oxo-3-phenylpropyl]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2-methoxyphenyl)methyl]-2,2-dimethyl-5-[(2S)-2-methyl-3-oxo-3-phenylpropyl]-1,3-dioxane-4,6-dione
PubChem CID132558672
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Name5-[(2-methoxyphenyl)methyl]-2,2-dimethyl-5-[(2S)-2-methyl-3-oxo-3-phenylpropyl]-1,3-dioxane-4,6-dione
SMILESCOc1ccccc1CC1(C[C@H](C)C(=O)c2ccccc2)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C24H26O6/c1-16(20(25)17-10-6-5-7-11-17)14-24(15-18-12-8-9-13-19(18)28-4)21(26)29-23(2,3)30-22(24)27/h5-13,16H,14-15H2,1-4H3/t16-/m0/s1
InChIKeyDGPQQSALWILNNB-INIZCTEOSA-N
XLogP3.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(2-methoxyphenyl)methyl]-2,2-dimethyl-5-[(2S)-2-methyl-3-oxo-3-phenylpropyl]-1,3-dioxane-4,6-dione with MolForge

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Related Compounds

(5S)-5-[(2-methoxyphenyl)methyl]-5-methyl-3-phenacylimidazolidine-2,4-dione
CID 7566809
3-(5-chloro-2-methoxyphenyl)-2-methyl-1-phenylpropan-1-one
CID 104844961
4-(4-methoxyphenyl)-2-methyl-1-phenylbutan-1-one
CID 104845102
5-[(2-methoxyphenyl)methyl]-5-methyl-1,3-oxazolidine-2,4-dione
CID 114239606
3-[(2-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid
CID 62669746
2-[benzoyl(methyl)amino]-3-(2-methoxyphenyl)propanoic acid
CID 102571645
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
5-[2-(2-methoxyphenyl)ethyl]furan-2-carboxylic acid
CID 23148945
5-[[2-[tert-butyl(diphenyl)silyl]oxy-3-methoxyphenyl]methyl]-2,2,5-trimethyl-1,3-dioxane-4,6-dione
CID 11421246
[(2R)-4-(2-methoxyphenyl)-1-oxo-1-phenylbutan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 134905351
1-(2-methoxyphenyl)-4-methylpentan-3-one
CID 58133956
methyl 4-[[(4R)-4-[(2-methoxyphenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
CID 7566179

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxyphenyl)methyl]-2,2-dimethyl-5-[(2S)-2-methyl-3-oxo-3-phenylpropyl]-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2-methoxyphenyl)methyl]-2,2-dimethyl-5-[(2S)-2-methyl-3-oxo-3-phenylpropyl]-1,3-dioxane-4,6-dione (CID 132558672) is 5-[(2-methoxyphenyl)methyl]-2,2-dimethyl-5-[(2S)-2-methyl-3-oxo-3-phenylpropyl]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2-methoxyphenyl)methyl]-2,2-dimethyl-5-[(2S)-2-methyl-3-oxo-3-phenylpropyl]-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2-methoxyphenyl)methyl]-2,2-dimethyl-5-[(2S)-2-methyl-3-oxo-3-phenylpropyl]-1,3-dioxane-4,6-dione is COc1ccccc1CC1(C[C@H](C)C(=O)c2ccccc2)C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[(2-methoxyphenyl)methyl]-2,2-dimethyl-5-[(2S)-2-methyl-3-oxo-3-phenylpropyl]-1,3-dioxane-4,6-dione?
The InChIKey is DGPQQSALWILNNB-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26O6/c1-16(20(25)17-10-6-5-7-11-17)14-24(15-18-12-8-9-13-19(18)28-4)21(26)29-23(2,3)30-22(24)27/h5-13,16H,14-15H2,1-4H3/t16-/m0/s1.
What are the key properties of 5-[(2-methoxyphenyl)methyl]-2,2-dimethyl-5-[(2S)-2-methyl-3-oxo-3-phenylpropyl]-1,3-dioxane-4,6-dione?
5-[(2-methoxyphenyl)methyl]-2,2-dimethyl-5-[(2S)-2-methyl-3-oxo-3-phenylpropyl]-1,3-dioxane-4,6-dione has a molecular weight of 410.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methoxyphenyl)methyl]-2,2-dimethyl-5-[(2S)-2-methyl-3-oxo-3-phenylpropyl]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 132558672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).