2,2-dimethyl-5-[(2S)-2-phenylbutan-2-yl]-1,3-dioxane-4,6-dione

C16H20O4 — CID 101472146

IUPAC2,2-dimethyl-5-[(2S)-2-phenylbutan-2-yl]-1,3-dioxane-4,6-dione
SMILESCC[C@](C)(c1ccccc1)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C16H20O4/c1-5-16(4,11-9-7-6-8-10-11)12-13(17)19-15(2,3)20-14(12)18/h6-10,12H,5H2,1-4H3/t16-/m1/s1
InChIKeyKXWUGPNVQVMMKY-MRXNPFEDSA-N
MW276.33 g/mol
LogP2.81
Rot. Bonds3

About 2,2-dimethyl-5-[(2S)-2-phenylbutan-2-yl]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(2S)-2-phenylbutan-2-yl]-1,3-dioxane-4,6-dione (PubChem CID 101472146) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(2S)-2-phenylbutan-2-yl]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(2S)-2-phenylbutan-2-yl]-1,3-dioxane-4,6-dione
PubChem CID101472146
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name2,2-dimethyl-5-[(2S)-2-phenylbutan-2-yl]-1,3-dioxane-4,6-dione
SMILESCC[C@](C)(c1ccccc1)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C16H20O4/c1-5-16(4,11-9-7-6-8-10-11)12-13(17)19-15(2,3)20-14(12)18/h6-10,12H,5H2,1-4H3/t16-/m1/s1
InChIKeyKXWUGPNVQVMMKY-MRXNPFEDSA-N
XLogP2.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-5-[(2S)-2-phenylbutan-2-yl]-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl alpha-benzylacetoacetate
CID 246929
Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
Diethyl phenylmalonate
CID 66514
2H-Pyran-2-acetic acid, tetrahydro-6-(10-phenyldecyl)-, methyl ester
CID 5273615
Propanedioic acid, 2-methyl-2-phenyl-, 1,3-diethyl ester
CID 98549
Diethyl ethylphenylmalonate
CID 66450
Ethyl 2,2-dibenzyl-3-oxobutanoate
CID 521112
5,5-Dibenzyl-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 380818
2-Benzyl-2-methyl-malonic acid diethyl ester
CID 3329123
Diethyl 2-(3-cyclopropyl-3-oxo-1-phenylpropyl)malonate
CID 267156
Ethyl 1-benzyl-2-oxocycloheptane-1-carboxylate
CID 264854

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(2S)-2-phenylbutan-2-yl]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(2S)-2-phenylbutan-2-yl]-1,3-dioxane-4,6-dione (CID 101472146) is 2,2-dimethyl-5-[(2S)-2-phenylbutan-2-yl]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(2S)-2-phenylbutan-2-yl]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(2S)-2-phenylbutan-2-yl]-1,3-dioxane-4,6-dione is CC[C@](C)(c1ccccc1)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-[(2S)-2-phenylbutan-2-yl]-1,3-dioxane-4,6-dione?
The InChIKey is KXWUGPNVQVMMKY-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20O4/c1-5-16(4,11-9-7-6-8-10-11)12-13(17)19-15(2,3)20-14(12)18/h6-10,12H,5H2,1-4H3/t16-/m1/s1.
What are the key properties of 2,2-dimethyl-5-[(2S)-2-phenylbutan-2-yl]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(2S)-2-phenylbutan-2-yl]-1,3-dioxane-4,6-dione has a molecular weight of 276.33 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(2S)-2-phenylbutan-2-yl]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 101472146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).