1-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethanone

C13H16O4 — CID 11031862

IUPAC1-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethanone
SMILESCOc1ccc([C@H]2OCC[C@@H](C(C)=O)O2)cc1
InChIInChI=1S/C13H16O4/c1-9(14)12-7-8-16-13(17-12)10-3-5-11(15-2)6-4-10/h3-6,12-13H,7-8H2,1-2H3/t12-,13-/m0/s1
InChIKeyFOOUYMUNGDFVKB-STQMWFEESA-N
MW236.27 g/mol
LogP2.09
Rot. Bonds3

About 1-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethanone

1-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethanone (PubChem CID 11031862) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethanone
PubChem CID11031862
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name1-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethanone
SMILESCOc1ccc([C@H]2OCC[C@@H](C(C)=O)O2)cc1
InChIInChI=1S/C13H16O4/c1-9(14)12-7-8-16-13(17-12)10-3-5-11(15-2)6-4-10/h3-6,12-13H,7-8H2,1-2H3/t12-,13-/m0/s1
InChIKeyFOOUYMUNGDFVKB-STQMWFEESA-N
XLogP2.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethanone?
The IUPAC name of 1-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethanone (CID 11031862) is 1-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethanone.
What is the SMILES notation for 1-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethanone?
The canonical SMILES for 1-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethanone is COc1ccc([C@H]2OCC[C@@H](C(C)=O)O2)cc1.
What is the InChIKey of 1-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethanone?
The InChIKey is FOOUYMUNGDFVKB-STQMWFEESA-N. The full InChI is InChI=1S/C13H16O4/c1-9(14)12-7-8-16-13(17-12)10-3-5-11(15-2)6-4-10/h3-6,12-13H,7-8H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethanone?
1-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethanone has a molecular weight of 236.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]ethanone is sourced from PubChem (CID 11031862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).