dimethyl 2-[(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]propanedioate

C20H28O8S — CID 102316434

IUPACdimethyl 2-[(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]([C@H]1COC(C)(C)O1)C(C)(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H28O8S/c1-19(2,29(23,24)13-10-8-7-9-11-13)16(14-12-27-20(3,4)28-14)15(17(21)25-5)18(22)26-6/h7-11,14-16H,12H2,1-6H3/t14-,16-/m1/s1
InChIKeyMWAZEGXWBCRCAY-GDBMZVCRSA-N
MW428.50 g/mol
LogP1.97
Rot. Bonds7

About dimethyl 2-[(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]propanedioate

dimethyl 2-[(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]propanedioate (PubChem CID 102316434) has the molecular formula C20H28O8S and a molecular weight of 428.50 g/mol. Its IUPAC name is dimethyl 2-[(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]propanedioate
PubChem CID102316434
Molecular FormulaC20H28O8S
Molecular Weight428.50 g/mol
Exact Mass428.15
IUPAC Namedimethyl 2-[(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]([C@H]1COC(C)(C)O1)C(C)(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H28O8S/c1-19(2,29(23,24)13-10-8-7-9-11-13)16(14-12-27-20(3,4)28-14)15(17(21)25-5)18(22)26-6/h7-11,14-16H,12H2,1-6H3/t14-,16-/m1/s1
InChIKeyMWAZEGXWBCRCAY-GDBMZVCRSA-N
XLogP1.97
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]propanedioate
CID 23727254
methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-methyl-5-oxooxolan-3-yl]acetate
CID 10380795
2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-5-oxooxolan-3-yl]ethyl methanesulfonate
CID 10384035
methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2S)-1-hydroxy-4-(4-methylphenyl)sulfonylbutan-2-yl]oxypropanoate
CID 10765081
methyl 2-[(2R,3R,4S)-4-(benzenesulfonyl)-4-methyl-5-oxo-2-propyloxolan-3-yl]acetate
CID 14928549
Ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonylacetate
CID 14462742
diethyl 2-[(3R,4S)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl]propanedioate
CID 139791919
2-[(2R,3R,4S)-4-(benzenesulfonyl)-2-methyl-4-methylsulfonyl-5-oxooxolan-3-yl]ethyl methanesulfonate
CID 10026261
methyl 2-[(3R,4S)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyloxolan-3-yl]acetate
CID 10042755
methyl 2-[(3R,4R)-4-(benzenesulfonyl)-5-oxo-4-prop-2-enyloxolan-3-yl]acetate
CID 10359765
methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-(2-methoxy-2-oxoethyl)-5-oxooxolan-3-yl]acetate
CID 10384514
methyl (3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2R)-1-hydroxy-5-(4-methylphenyl)sulfonylpentan-2-yl]oxypropanoate
CID 11004773

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]propanedioate?
The IUPAC name of dimethyl 2-[(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]propanedioate (CID 102316434) is dimethyl 2-[(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]([C@H]1COC(C)(C)O1)C(C)(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of dimethyl 2-[(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]propanedioate?
The InChIKey is MWAZEGXWBCRCAY-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H28O8S/c1-19(2,29(23,24)13-10-8-7-9-11-13)16(14-12-27-20(3,4)28-14)15(17(21)25-5)18(22)26-6/h7-11,14-16H,12H2,1-6H3/t14-,16-/m1/s1.
What are the key properties of dimethyl 2-[(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]propanedioate?
dimethyl 2-[(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]propanedioate has a molecular weight of 428.50 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S)-2-(benzenesulfonyl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]propanedioate is sourced from PubChem (CID 102316434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).