methyl 2-[3-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)phenyl]-2-methylsulfanylpropanoate

C23H28O4S — CID 12819456

IUPACmethyl 2-[3-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)phenyl]-2-methylsulfanylpropanoate
SMILESCOC(=O)C(C)(SC)c1cccc(C2(c3ccccc3)OCC(C)(C)CO2)c1
InChIInChI=1S/C23H28O4S/c1-21(2)15-26-23(27-16-21,17-10-7-6-8-11-17)19-13-9-12-18(14-19)22(3,28-5)20(24)25-4/h6-14H,15-16H2,1-5H3
InChIKeyOOSFBIQNPUTYIL-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.71
Rot. Bonds5

About methyl 2-[3-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)phenyl]-2-methylsulfanylpropanoate

methyl 2-[3-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)phenyl]-2-methylsulfanylpropanoate (PubChem CID 12819456) has the molecular formula C23H28O4S and a molecular weight of 400.54 g/mol. Its IUPAC name is methyl 2-[3-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)phenyl]-2-methylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)phenyl]-2-methylsulfanylpropanoate
PubChem CID12819456
Molecular FormulaC23H28O4S
Molecular Weight400.54 g/mol
Exact Mass400.17
IUPAC Namemethyl 2-[3-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)phenyl]-2-methylsulfanylpropanoate
SMILESCOC(=O)C(C)(SC)c1cccc(C2(c3ccccc3)OCC(C)(C)CO2)c1
InChIInChI=1S/C23H28O4S/c1-21(2)15-26-23(27-16-21,17-10-7-6-8-11-17)19-13-9-12-18(14-19)22(3,28-5)20(24)25-4/h6-14H,15-16H2,1-5H3
InChIKeyOOSFBIQNPUTYIL-UHFFFAOYSA-N
XLogP4.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)phenyl]-2-methylsulfanylpropanoate?
The IUPAC name of methyl 2-[3-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)phenyl]-2-methylsulfanylpropanoate (CID 12819456) is methyl 2-[3-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)phenyl]-2-methylsulfanylpropanoate.
What is the SMILES notation for methyl 2-[3-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)phenyl]-2-methylsulfanylpropanoate?
The canonical SMILES for methyl 2-[3-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)phenyl]-2-methylsulfanylpropanoate is COC(=O)C(C)(SC)c1cccc(C2(c3ccccc3)OCC(C)(C)CO2)c1.
What is the InChIKey of methyl 2-[3-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)phenyl]-2-methylsulfanylpropanoate?
The InChIKey is OOSFBIQNPUTYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4S/c1-21(2)15-26-23(27-16-21,17-10-7-6-8-11-17)19-13-9-12-18(14-19)22(3,28-5)20(24)25-4/h6-14H,15-16H2,1-5H3.
What are the key properties of methyl 2-[3-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)phenyl]-2-methylsulfanylpropanoate?
methyl 2-[3-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)phenyl]-2-methylsulfanylpropanoate has a molecular weight of 400.54 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(5,5-dimethyl-2-phenyl-1,3-dioxan-2-yl)phenyl]-2-methylsulfanylpropanoate is sourced from PubChem (CID 12819456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).