5-[hydroxy(phenyl)methyl]-2,2,6-trimethyl-1,3-dioxin-4-one

C14H16O4 — CID 15535898

IUPAC5-[hydroxy(phenyl)methyl]-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESCC1=C(C(O)c2ccccc2)C(=O)OC(C)(C)O1
InChIInChI=1S/C14H16O4/c1-9-11(13(16)18-14(2,3)17-9)12(15)10-7-5-4-6-8-10/h4-8,12,15H,1-3H3
InChIKeyNRGKXDPTJXLJKJ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.30
Rot. Bonds2

About 5-[hydroxy(phenyl)methyl]-2,2,6-trimethyl-1,3-dioxin-4-one

5-[hydroxy(phenyl)methyl]-2,2,6-trimethyl-1,3-dioxin-4-one (PubChem CID 15535898) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-[hydroxy(phenyl)methyl]-2,2,6-trimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name5-[hydroxy(phenyl)methyl]-2,2,6-trimethyl-1,3-dioxin-4-one
PubChem CID15535898
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name5-[hydroxy(phenyl)methyl]-2,2,6-trimethyl-1,3-dioxin-4-one
SMILESCC1=C(C(O)c2ccccc2)C(=O)OC(C)(C)O1
InChIInChI=1S/C14H16O4/c1-9-11(13(16)18-14(2,3)17-9)12(15)10-7-5-4-6-8-10/h4-8,12,15H,1-3H3
InChIKeyNRGKXDPTJXLJKJ-UHFFFAOYSA-N
XLogP2.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-N,N-di(propan-2-yl)-3-(2,2,4-trimethyl-6-oxo-1,3-dioxin-5-yl)propanamide
CID 11199637
6-[(2R)-2-hydroxy-2-phenylethyl]-2,2,5-trimethyl-1,3-dioxin-4-one
CID 101353722
5-[(4R)-4-(1,3-benzodioxol-5-yl)-4-phenylbutan-2-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 134960789
5-acetyl-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one
CID 10681851
6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 6710162
5-benzyl-6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 102462147
2,2-dimethyl-5-[1-(4-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione
CID 71405296
(2,3,4,5,6-pentamethylphenyl)-phenylmethanol
CID 2803280
5-iodo-2,2-dimethyl-6-phenyl-1,3-dioxin-4-one
CID 11771851
2,2,6-trimethyl-5-(trifluoromethyl)-1,3-dioxin-4-one
CID 15001690
5-(2-iodobenzoyl)-2,2,6-trimethyl-1,3-dioxin-4-one
CID 10785482
2,2-dimethyl-5-[(1-phenylpropylamino)methylidene]-1,3-dioxane-4,6-dione
CID 43911587

Frequently Asked Questions

What is the IUPAC name of 5-[hydroxy(phenyl)methyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The IUPAC name of 5-[hydroxy(phenyl)methyl]-2,2,6-trimethyl-1,3-dioxin-4-one (CID 15535898) is 5-[hydroxy(phenyl)methyl]-2,2,6-trimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 5-[hydroxy(phenyl)methyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The canonical SMILES for 5-[hydroxy(phenyl)methyl]-2,2,6-trimethyl-1,3-dioxin-4-one is CC1=C(C(O)c2ccccc2)C(=O)OC(C)(C)O1.
What is the InChIKey of 5-[hydroxy(phenyl)methyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
The InChIKey is NRGKXDPTJXLJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-9-11(13(16)18-14(2,3)17-9)12(15)10-7-5-4-6-8-10/h4-8,12,15H,1-3H3.
What are the key properties of 5-[hydroxy(phenyl)methyl]-2,2,6-trimethyl-1,3-dioxin-4-one?
5-[hydroxy(phenyl)methyl]-2,2,6-trimethyl-1,3-dioxin-4-one has a molecular weight of 248.28 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy(phenyl)methyl]-2,2,6-trimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 15535898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).