methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfinylacetate

C23H28O6S — CID 151206992

IUPACmethyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfinylacetate
SMILESCOC(=O)C(c1ccc(C2OC(C)(C)OC2COCc2ccccc2)cc1)S(C)=O
InChIInChI=1S/C23H28O6S/c1-23(2)28-19(15-27-14-16-8-6-5-7-9-16)20(29-23)17-10-12-18(13-11-17)21(30(4)25)22(24)26-3/h5-13,19-21H,14-15H2,1-4H3
InChIKeyNJMANXWMWLUKMD-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.69
Rot. Bonds8

About methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfinylacetate

methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfinylacetate (PubChem CID 151206992) has the molecular formula C23H28O6S and a molecular weight of 432.54 g/mol. Its IUPAC name is methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfinylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfinylacetate
PubChem CID151206992
Molecular FormulaC23H28O6S
Molecular Weight432.54 g/mol
Exact Mass432.16
IUPAC Namemethyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfinylacetate
SMILESCOC(=O)C(c1ccc(C2OC(C)(C)OC2COCc2ccccc2)cc1)S(C)=O
InChIInChI=1S/C23H28O6S/c1-23(2)28-19(15-27-14-16-8-6-5-7-9-16)20(29-23)17-10-12-18(13-11-17)21(30(4)25)22(24)26-3/h5-13,19-21H,14-15H2,1-4H3
InChIKeyNJMANXWMWLUKMD-UHFFFAOYSA-N
XLogP3.69
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfinylacetate with MolForge

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Related Compounds

1,1-Dioxidotetrahydrothiene-3,4-diyl dibenzoate
CID 2831185
[(2R,3S,4S)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate
CID 89975666
[(2R,3S,4S,5R)-4-fluoro-5-methyl-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate
CID 124130392
[(2S,3S,4S)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate
CID 134233361
[(2R,3S,4R)-4-fluoro-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate
CID 144905720
[(2R,3S,4S)-4-fluoro-5-methyl-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate
CID 146406709
[(2R,3S,4S)-5-acetyloxy-4-fluoro-2-methylthiolan-3-yl] 4-phenylbenzoate
CID 173582577
Dimethyl 1,1-dioxo-3-phenyl-5-(2-phenyl-1,3-dioxolan-2-yl)thiane-4,4-dicarboxylate
CID 134842749
Methyl 2-fluoro-2-[4-(2-phenyl-1,3-dioxolan-2-yl)phenyl]propanoate
CID 11438917
Methyl alpha-methylthio-alpha-(m-(alpha,alpha-dimethoxybenzyl)phenyl)propionate
CID 12819452
Methyl alpha-methylthio-alpha-[m-(2phenyl-1,3-dioxa-2-cyclopentyl)phenyl]propionate
CID 12819455
Methyl alpha-methylthio-alpha-[m-(5,5-dimethyl-2-phenyl-1,3-dioxa-2-cyclohexyl)phenyl]propionate
CID 12819456

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfinylacetate?
The IUPAC name of methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfinylacetate (CID 151206992) is methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfinylacetate.
What is the SMILES notation for methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfinylacetate?
The canonical SMILES for methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfinylacetate is COC(=O)C(c1ccc(C2OC(C)(C)OC2COCc2ccccc2)cc1)S(C)=O.
What is the InChIKey of methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfinylacetate?
The InChIKey is NJMANXWMWLUKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6S/c1-23(2)28-19(15-27-14-16-8-6-5-7-9-16)20(29-23)17-10-12-18(13-11-17)21(30(4)25)22(24)26-3/h5-13,19-21H,14-15H2,1-4H3.
What are the key properties of methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfinylacetate?
methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfinylacetate has a molecular weight of 432.54 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfinylacetate is sourced from PubChem (CID 151206992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).