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

C23H28O7S — CID 151246250

IUPACmethyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfonylacetate
SMILESCOC(=O)C(c1ccc(C2OC(C)(C)OC2COCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C23H28O7S/c1-23(2)29-19(15-28-14-16-8-6-5-7-9-16)20(30-23)17-10-12-18(13-11-17)21(22(24)27-3)31(4,25)26/h5-13,19-21H,14-15H2,1-4H3
InChIKeyNRJGLCVJJPHBLW-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.35
Rot. Bonds8

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

methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfonylacetate (PubChem CID 151246250) has the molecular formula C23H28O7S and a molecular weight of 448.54 g/mol. Its IUPAC name is methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfonylacetate
PubChem CID151246250
Molecular FormulaC23H28O7S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC Namemethyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfonylacetate
SMILESCOC(=O)C(c1ccc(C2OC(C)(C)OC2COCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C23H28O7S/c1-23(2)29-19(15-28-14-16-8-6-5-7-9-16)20(30-23)17-10-12-18(13-11-17)21(22(24)27-3)31(4,25)26/h5-13,19-21H,14-15H2,1-4H3
InChIKeyNRJGLCVJJPHBLW-UHFFFAOYSA-N
XLogP3.35
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-Dioxidotetrahydrothiene-3,4-diyl dibenzoate
CID 2831185
1-(2,4-Difluorophenyl)ethyl 4-(methylsulfonylmethyl)benzoate
CID 47069309
[1,1,1-Trifluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate
CID 164975678
[1,1-Difluoro-3-(2-phenyl-1,3-dioxolan-2-yl)propan-2-yl] 1,1-difluoro-2-oxo-3-phenylpropane-1-sulfonate
CID 165020565
[(2R,3S,4S)-5-acetyloxy-4-fluoro-2-methylthiolan-3-yl] 4-phenylbenzoate
CID 173582577
benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate
CID 11362788
4-(Benzenesulfonyl)-5-phenyloxolan-2-one
CID 13865192
Dimethyl 1,1-dioxo-3-phenyl-5-(2-phenyl-1,3-dioxolan-2-yl)thiane-4,4-dicarboxylate
CID 134842749
methyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate
CID 135001069
ethyl (3R)-3-[(6S)-6-methyloxan-2-yl]oxy-2-methylsulfonyl-3-phenylpropanoate
CID 135001070
Methyl 2-fluoro-2-[4-(2-phenyl-1,3-dioxolan-2-yl)phenyl]propanoate
CID 11438917
[(1S)-1-(2,4-difluorophenyl)ethyl] 4-(methylsulfonylmethyl)benzoate
CID 52332377

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfonylacetate?
The IUPAC name of methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfonylacetate (CID 151246250) is methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfonylacetate.
What is the SMILES notation for methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfonylacetate?
The canonical SMILES for methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfonylacetate is COC(=O)C(c1ccc(C2OC(C)(C)OC2COCc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfonylacetate?
The InChIKey is NRJGLCVJJPHBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O7S/c1-23(2)29-19(15-28-14-16-8-6-5-7-9-16)20(30-23)17-10-12-18(13-11-17)21(22(24)27-3)31(4,25)26/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-methylsulfonylacetate?
methyl 2-[4-[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]phenyl]-2-methylsulfonylacetate has a molecular weight of 448.54 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-methylsulfonylacetate is sourced from PubChem (CID 151246250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).