4-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-one

C15H20O4 — CID 11414387

IUPAC4-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-one
SMILESCOc1ccc([C@@H]2OCC[C@@H](CCC(C)=O)O2)cc1
InChIInChI=1S/C15H20O4/c1-11(16)3-6-14-9-10-18-15(19-14)12-4-7-13(17-2)8-5-12/h4-5,7-8,14-15H,3,6,9-10H2,1-2H3/t14-,15-/m1/s1
InChIKeyHSJLILDFGRTPIZ-HUUCEWRRSA-N
MW264.32 g/mol
LogP2.87
Rot. Bonds5

About 4-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-one

4-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-one (PubChem CID 11414387) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-one.

Molecular Properties

Compound Name4-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-one
PubChem CID11414387
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name4-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-one
SMILESCOc1ccc([C@@H]2OCC[C@@H](CCC(C)=O)O2)cc1
InChIInChI=1S/C15H20O4/c1-11(16)3-6-14-9-10-18-15(19-14)12-4-7-13(17-2)8-5-12/h4-5,7-8,14-15H,3,6,9-10H2,1-2H3/t14-,15-/m1/s1
InChIKeyHSJLILDFGRTPIZ-HUUCEWRRSA-N
XLogP2.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-phenyl-1,3-dioxan-4-yl)butan-2-one
CID 134360383
4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane
CID 23041057
1-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethanone
CID 11031862
2-[2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethoxy-dimethylsilane
CID 175588406
[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]methyl 4-methylbenzenesulfonate
CID 11234300
ethyl 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propanoate
CID 53306704
(1R,3S)-1-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-3-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]propane-1,3-diol
CID 11015987
2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane
CID 23041609
(4R)-4-[(2R)-2-(1,3-dithian-2-yl)propyl]-2-(4-methoxyphenyl)-1,3-dioxane
CID 117070787
2-(4-butoxyphenyl)-4-ethyl-1,3-dioxane
CID 23041443
[(2S,4S)-2-(4-bromophenyl)-1,3-dioxan-4-yl]methoxymethyl acetate
CID 72713816
(2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 86310159

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-one?
The IUPAC name of 4-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-one (CID 11414387) is 4-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-one.
What is the SMILES notation for 4-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-one?
The canonical SMILES for 4-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-one is COc1ccc([C@@H]2OCC[C@@H](CCC(C)=O)O2)cc1.
What is the InChIKey of 4-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-one?
The InChIKey is HSJLILDFGRTPIZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H20O4/c1-11(16)3-6-14-9-10-18-15(19-14)12-4-7-13(17-2)8-5-12/h4-5,7-8,14-15H,3,6,9-10H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 4-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-one?
4-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-one has a molecular weight of 264.32 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]butan-2-one is sourced from PubChem (CID 11414387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).