1-phenyl-2-[(2R,4R)-2-(2-phenylethyl)-1,3-dioxan-4-yl]ethanone

C20H22O3 — CID 122379036

IUPAC1-phenyl-2-[(2R,4R)-2-(2-phenylethyl)-1,3-dioxan-4-yl]ethanone
SMILESO=C(C[C@H]1CCO[C@@H](CCc2ccccc2)O1)c1ccccc1
InChIInChI=1S/C20H22O3/c21-19(17-9-5-2-6-10-17)15-18-13-14-22-20(23-18)12-11-16-7-3-1-4-8-16/h1-10,18,20H,11-15H2/t18-,20-/m1/s1
InChIKeyXDWSHAOQEQKVOL-UYAOXDASSA-N
MW310.39 g/mol
LogP4.02
Rot. Bonds6

About 1-phenyl-2-[(2R,4R)-2-(2-phenylethyl)-1,3-dioxan-4-yl]ethanone

1-phenyl-2-[(2R,4R)-2-(2-phenylethyl)-1,3-dioxan-4-yl]ethanone (PubChem CID 122379036) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 1-phenyl-2-[(2R,4R)-2-(2-phenylethyl)-1,3-dioxan-4-yl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[(2R,4R)-2-(2-phenylethyl)-1,3-dioxan-4-yl]ethanone
PubChem CID122379036
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name1-phenyl-2-[(2R,4R)-2-(2-phenylethyl)-1,3-dioxan-4-yl]ethanone
SMILESO=C(C[C@H]1CCO[C@@H](CCc2ccccc2)O1)c1ccccc1
InChIInChI=1S/C20H22O3/c21-19(17-9-5-2-6-10-17)15-18-13-14-22-20(23-18)12-11-16-7-3-1-4-8-16/h1-10,18,20H,11-15H2/t18-,20-/m1/s1
InChIKeyXDWSHAOQEQKVOL-UYAOXDASSA-N
XLogP4.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[(2R,4R)-2-(2-phenylethyl)-1,3-dioxan-4-yl]ethanone?
The IUPAC name of 1-phenyl-2-[(2R,4R)-2-(2-phenylethyl)-1,3-dioxan-4-yl]ethanone (CID 122379036) is 1-phenyl-2-[(2R,4R)-2-(2-phenylethyl)-1,3-dioxan-4-yl]ethanone.
What is the SMILES notation for 1-phenyl-2-[(2R,4R)-2-(2-phenylethyl)-1,3-dioxan-4-yl]ethanone?
The canonical SMILES for 1-phenyl-2-[(2R,4R)-2-(2-phenylethyl)-1,3-dioxan-4-yl]ethanone is O=C(C[C@H]1CCO[C@@H](CCc2ccccc2)O1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[(2R,4R)-2-(2-phenylethyl)-1,3-dioxan-4-yl]ethanone?
The InChIKey is XDWSHAOQEQKVOL-UYAOXDASSA-N. The full InChI is InChI=1S/C20H22O3/c21-19(17-9-5-2-6-10-17)15-18-13-14-22-20(23-18)12-11-16-7-3-1-4-8-16/h1-10,18,20H,11-15H2/t18-,20-/m1/s1.
What are the key properties of 1-phenyl-2-[(2R,4R)-2-(2-phenylethyl)-1,3-dioxan-4-yl]ethanone?
1-phenyl-2-[(2R,4R)-2-(2-phenylethyl)-1,3-dioxan-4-yl]ethanone has a molecular weight of 310.39 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[(2R,4R)-2-(2-phenylethyl)-1,3-dioxan-4-yl]ethanone is sourced from PubChem (CID 122379036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).