methyl (3S)-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

C20H28O8S — CID 16743841

IUPACmethyl (3S)-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
SMILESCOC(=O)C[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/C20H28O8S/c1-12-6-8-14(9-7-12)29(22,23)11-13(10-15(21)24-4)16-17(25-5)18-19(26-16)28-20(2,3)27-18/h6-9,13,16-19H,10-11H2,1-5H3/t13-,16-,17+,18-,19-/m1/s1
InChIKeyOGCDWDJMITYFEH-LQDZTQBFSA-N
MW428.50 g/mol
LogP1.84
Rot. Bonds7

About methyl (3S)-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

methyl (3S)-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 (PubChem CID 16743841) has the molecular formula C20H28O8S and a molecular weight of 428.50 g/mol. Its IUPAC name is methyl (3S)-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.

Molecular Properties

Compound Namemethyl (3S)-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
PubChem CID16743841
Molecular FormulaC20H28O8S
Molecular Weight428.50 g/mol
Exact Mass428.15
IUPAC Namemethyl (3S)-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
SMILESCOC(=O)C[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/C20H28O8S/c1-12-6-8-14(9-7-12)29(22,23)11-13(10-15(21)24-4)16-17(25-5)18-19(26-16)28-20(2,3)27-18/h6-9,13,16-19H,10-11H2,1-5H3/t13-,16-,17+,18-,19-/m1/s1
InChIKeyOGCDWDJMITYFEH-LQDZTQBFSA-N
XLogP1.84
TPSA97.36 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 ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (3S)-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 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 2-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate
CID 23727335
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
((3aR,4R,6S,6aR)-2,2-dimethyl-6-tosyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl acetate
CID 176521882
[2,2-Dimethyl-5-(2-oxo-1,3-oxathiolan-5-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 302232
Ethyl 2-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-1-oxa-4-thiaspiro[4.4]nonane-7-acetate
CID 19849033
Ethyl 2-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-1,4-dioxaspiro[4.4]nonane-7-acetate
CID 19849036
[(3aS,5R,6S,6aS)-6-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl acetate
CID 22815270
prop-2-enyl 3-[(3aR,4R,6R,6aR)-2-oxo-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylsulfonylpropanoate
CID 58214606

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-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?
The IUPAC name of methyl (3S)-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 16743841) is methyl (3S)-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.
What is the SMILES notation for methyl (3S)-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?
The canonical SMILES for methyl (3S)-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 is COC(=O)C[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 methyl (3S)-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?
The InChIKey is OGCDWDJMITYFEH-LQDZTQBFSA-N. The full InChI is InChI=1S/C20H28O8S/c1-12-6-8-14(9-7-12)29(22,23)11-13(10-15(21)24-4)16-17(25-5)18-19(26-16)28-20(2,3)27-18/h6-9,13,16-19H,10-11H2,1-5H3/t13-,16-,17+,18-,19-/m1/s1.
What are the key properties of methyl (3S)-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?
methyl (3S)-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 has a molecular weight of 428.50 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-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 is sourced from PubChem (CID 16743841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).