5-benzyl-6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one

C21H22O4 — CID 102462147

IUPAC5-benzyl-6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C(Cc2ccccc2)=C(CC(O)c2ccccc2)O1
InChIInChI=1S/C21H22O4/c1-21(2)24-19(14-18(22)16-11-7-4-8-12-16)17(20(23)25-21)13-15-9-5-3-6-10-15/h3-12,18,22H,13-14H2,1-2H3
InChIKeyDEYMAFRMWYDJMZ-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.92
Rot. Bonds5

About 5-benzyl-6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one

5-benzyl-6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 102462147) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 5-benzyl-6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name5-benzyl-6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID102462147
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name5-benzyl-6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one
SMILESCC1(C)OC(=O)C(Cc2ccccc2)=C(CC(O)c2ccccc2)O1
InChIInChI=1S/C21H22O4/c1-21(2)24-19(14-18(22)16-11-7-4-8-12-16)17(20(23)25-21)13-15-9-5-3-6-10-15/h3-12,18,22H,13-14H2,1-2H3
InChIKeyDEYMAFRMWYDJMZ-UHFFFAOYSA-N
XLogP3.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2R)-2-hydroxy-2-phenylethyl]-2,2,5-trimethyl-1,3-dioxin-4-one
CID 101353722
6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 6710162
(1R)-1,2-diphenylethanol
CID 1379022
5-[hydroxy(phenyl)methyl]-2,2,6-trimethyl-1,3-dioxin-4-one
CID 15535898
6-[(2R)-2-hydroxy-2-(3-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 102218337
2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 154713313
5-[[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537250
6-(2-hydroxy-3-phenylmethoxypropyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 15062403
2,2-dimethyl-6-[(2R)-1-phenylbutan-2-yl]-1,3-dioxin-4-one
CID 11780245
1-(4-methylsulfonylphenyl)-2-phenylethanol
CID 19073233
(2R)-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)methylideneamino]-3-phenylpropanoic acid
CID 6946889
3-phenyl-N,N-di(propan-2-yl)-3-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)propanamide
CID 11199637

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 5-benzyl-6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one (CID 102462147) is 5-benzyl-6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 5-benzyl-6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 5-benzyl-6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one is CC1(C)OC(=O)C(Cc2ccccc2)=C(CC(O)c2ccccc2)O1.
What is the InChIKey of 5-benzyl-6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is DEYMAFRMWYDJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-21(2)24-19(14-18(22)16-11-7-4-8-12-16)17(20(23)25-21)13-15-9-5-3-6-10-15/h3-12,18,22H,13-14H2,1-2H3.
What are the key properties of 5-benzyl-6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one?
5-benzyl-6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 338.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 102462147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).