dimethyl 2-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate

C22H30O10S — CID 16743142

IUPACdimethyl 2-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](CS(=O)(=O)c1ccc(C)cc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C22H30O10S/c1-12-7-9-13(10-8-12)33(25,26)11-14(15(19(23)28-5)20(24)29-6)16-17(27-4)18-21(30-16)32-22(2,3)31-18/h7-10,14-18,21H,11H2,1-6H3/t14-,16-,17+,18-,21-/m1/s1
InChIKeySBNZOJBEZIQMJM-YUZRNDJPSA-N
MW486.54 g/mol
LogP1.24
Rot. Bonds8

About dimethyl 2-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate

dimethyl 2-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate (PubChem CID 16743142) has the molecular formula C22H30O10S and a molecular weight of 486.54 g/mol. Its IUPAC name is dimethyl 2-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate
PubChem CID16743142
Molecular FormulaC22H30O10S
Molecular Weight486.54 g/mol
Exact Mass486.16
IUPAC Namedimethyl 2-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](CS(=O)(=O)c1ccc(C)cc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C22H30O10S/c1-12-7-9-13(10-8-12)33(25,26)11-14(15(19(23)28-5)20(24)29-6)16-17(27-4)18-21(30-16)32-22(2,3)31-18/h7-10,14-18,21H,11H2,1-6H3/t14-,16-,17+,18-,21-/m1/s1
InChIKeySBNZOJBEZIQMJM-YUZRNDJPSA-N
XLogP1.24
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl 2-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate with MolForge

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Related Compounds

2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 102418613
dimethyl 2-[(1R)-1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate
CID 16743143
dimethyl 2-[(1R,3S,4R,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]propanedioate
CID 23727254
methyl (4R)-4-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(4-methylphenyl)sulfonylbutanoate
CID 134916364
methyl (3R)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(4-methylphenyl)sulfonylbutanoate
CID 139090940
6-Butyl-3-(phenylsulfanylmethyl)-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
CID 70621643
tert-butyl (5R)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]methyl]-2-oxooxolane-3-carboxylate
CID 118176340
2-[(2S,3S,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 130354928
Ethyl 2-[3-(benzenesulfinylmethyl)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyloxolan-2-yl]acetate
CID 145810671
2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 146291502
2-[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]acetaldehyde
CID 146505227
[(2R,3S,3aS,6S,6aS)-3-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyl-5-oxo-2,3a,6,6a-tetrahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 152749913

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate?
The IUPAC name of dimethyl 2-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate (CID 16743142) is dimethyl 2-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate is COC(=O)C(C(=O)OC)[C@@H](CS(=O)(=O)c1ccc(C)cc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.
What is the InChIKey of dimethyl 2-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate?
The InChIKey is SBNZOJBEZIQMJM-YUZRNDJPSA-N. The full InChI is InChI=1S/C22H30O10S/c1-12-7-9-13(10-8-12)33(25,26)11-14(15(19(23)28-5)20(24)29-6)16-17(27-4)18-21(30-16)32-22(2,3)31-18/h7-10,14-18,21H,11H2,1-6H3/t14-,16-,17+,18-,21-/m1/s1.
What are the key properties of dimethyl 2-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate?
dimethyl 2-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate has a molecular weight of 486.54 g/mol, XLogP of 1.24, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1R)-1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(4-methylphenyl)sulfonylethyl]propanedioate is sourced from PubChem (CID 16743142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).