2,2-dimethyl-6-[(2R)-1-phenylbutan-2-yl]-1,3-dioxin-4-one

C16H20O3 — CID 11780245

IUPAC2,2-dimethyl-6-[(2R)-1-phenylbutan-2-yl]-1,3-dioxin-4-one
SMILESCC[C@H](Cc1ccccc1)C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C16H20O3/c1-4-13(10-12-8-6-5-7-9-12)14-11-15(17)19-16(2,3)18-14/h5-9,11,13H,4,10H2,1-3H3/t13-/m1/s1
InChIKeyOETVSACOVDFDTO-CYBMUJFWSA-N
MW260.33 g/mol
LogP3.45
Rot. Bonds4

About 2,2-dimethyl-6-[(2R)-1-phenylbutan-2-yl]-1,3-dioxin-4-one

2,2-dimethyl-6-[(2R)-1-phenylbutan-2-yl]-1,3-dioxin-4-one (PubChem CID 11780245) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2,2-dimethyl-6-[(2R)-1-phenylbutan-2-yl]-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-[(2R)-1-phenylbutan-2-yl]-1,3-dioxin-4-one
PubChem CID11780245
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name2,2-dimethyl-6-[(2R)-1-phenylbutan-2-yl]-1,3-dioxin-4-one
SMILESCC[C@H](Cc1ccccc1)C1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C16H20O3/c1-4-13(10-12-8-6-5-7-9-12)14-11-15(17)19-16(2,3)18-14/h5-9,11,13H,4,10H2,1-3H3/t13-/m1/s1
InChIKeyOETVSACOVDFDTO-CYBMUJFWSA-N
XLogP3.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-6-(1-oxo-1-phenylbutan-2-yl)-1,3-dioxin-4-one
CID 11300299
6-(1-hydroperoxypropyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 10608161
hydrogen peroxide;1-phenylbutan-2-ylbenzene
CID 19777291
6-(2-hydroxy-2-phenylethyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 6710162
6-(2-hydroxy-3-phenylmethoxypropyl)-2,2-dimethyl-1,3-dioxin-4-one
CID 15062403
4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
CID 54689207
4-hydroxy-6-[(2S)-1-phenylbutan-2-yl]pyran-2-one
CID 129362698
4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-phenylbutanal
CID 14559544
(5S)-5-[(1R)-1-hydroxy-2-phenylethyl]-5-methyl-4-pyrrolidin-1-ylfuran-2-one
CID 101257150
6-[(2S)-2-hydroxyhexyl]-2,2-dimethyl-1,3-dioxin-4-one
CID 10421304
4-(benzylamino)-5,5-dimethylfuran-2-one
CID 102422900
2-(3,3-dimethyl-1-phenylbutan-2-yl)-2-ethyl-4-hydroxy-3H-pyran-6-one
CID 173319078

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[(2R)-1-phenylbutan-2-yl]-1,3-dioxin-4-one?
The IUPAC name of 2,2-dimethyl-6-[(2R)-1-phenylbutan-2-yl]-1,3-dioxin-4-one (CID 11780245) is 2,2-dimethyl-6-[(2R)-1-phenylbutan-2-yl]-1,3-dioxin-4-one.
What is the SMILES notation for 2,2-dimethyl-6-[(2R)-1-phenylbutan-2-yl]-1,3-dioxin-4-one?
The canonical SMILES for 2,2-dimethyl-6-[(2R)-1-phenylbutan-2-yl]-1,3-dioxin-4-one is CC[C@H](Cc1ccccc1)C1=CC(=O)OC(C)(C)O1.
What is the InChIKey of 2,2-dimethyl-6-[(2R)-1-phenylbutan-2-yl]-1,3-dioxin-4-one?
The InChIKey is OETVSACOVDFDTO-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20O3/c1-4-13(10-12-8-6-5-7-9-12)14-11-15(17)19-16(2,3)18-14/h5-9,11,13H,4,10H2,1-3H3/t13-/m1/s1.
What are the key properties of 2,2-dimethyl-6-[(2R)-1-phenylbutan-2-yl]-1,3-dioxin-4-one?
2,2-dimethyl-6-[(2R)-1-phenylbutan-2-yl]-1,3-dioxin-4-one has a molecular weight of 260.33 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[(2R)-1-phenylbutan-2-yl]-1,3-dioxin-4-one is sourced from PubChem (CID 11780245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).