(2S,6S)-6-methyl-2-(2-phenylethyl)-1,3-dioxan-4-one

C13H16O3 — CID 18631286

IUPAC(2S,6S)-6-methyl-2-(2-phenylethyl)-1,3-dioxan-4-one
SMILESC[C@H]1CC(=O)O[C@@H](CCc2ccccc2)O1
InChIInChI=1S/C13H16O3/c1-10-9-12(14)16-13(15-10)8-7-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3/t10-,13-/m0/s1
InChIKeyISNWZKGUDWZQER-GWCFXTLKSA-N
MW220.27 g/mol
LogP2.30
Rot. Bonds3

About (2S,6S)-6-methyl-2-(2-phenylethyl)-1,3-dioxan-4-one

(2S,6S)-6-methyl-2-(2-phenylethyl)-1,3-dioxan-4-one (PubChem CID 18631286) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (2S,6S)-6-methyl-2-(2-phenylethyl)-1,3-dioxan-4-one.

Molecular Properties

Compound Name(2S,6S)-6-methyl-2-(2-phenylethyl)-1,3-dioxan-4-one
PubChem CID18631286
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(2S,6S)-6-methyl-2-(2-phenylethyl)-1,3-dioxan-4-one
SMILESC[C@H]1CC(=O)O[C@@H](CCc2ccccc2)O1
InChIInChI=1S/C13H16O3/c1-10-9-12(14)16-13(15-10)8-7-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3/t10-,13-/m0/s1
InChIKeyISNWZKGUDWZQER-GWCFXTLKSA-N
XLogP2.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-6-methyl-2-(2-phenylethyl)-1,3-dioxan-4-one?
The IUPAC name of (2S,6S)-6-methyl-2-(2-phenylethyl)-1,3-dioxan-4-one (CID 18631286) is (2S,6S)-6-methyl-2-(2-phenylethyl)-1,3-dioxan-4-one.
What is the SMILES notation for (2S,6S)-6-methyl-2-(2-phenylethyl)-1,3-dioxan-4-one?
The canonical SMILES for (2S,6S)-6-methyl-2-(2-phenylethyl)-1,3-dioxan-4-one is C[C@H]1CC(=O)O[C@@H](CCc2ccccc2)O1.
What is the InChIKey of (2S,6S)-6-methyl-2-(2-phenylethyl)-1,3-dioxan-4-one?
The InChIKey is ISNWZKGUDWZQER-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H16O3/c1-10-9-12(14)16-13(15-10)8-7-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3/t10-,13-/m0/s1.
What are the key properties of (2S,6S)-6-methyl-2-(2-phenylethyl)-1,3-dioxan-4-one?
(2S,6S)-6-methyl-2-(2-phenylethyl)-1,3-dioxan-4-one has a molecular weight of 220.27 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-6-methyl-2-(2-phenylethyl)-1,3-dioxan-4-one is sourced from PubChem (CID 18631286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).