methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2S)-1-hydroxy-4-(4-methylphenyl)sulfonylbutan-2-yl]oxypropanoate

C20H30O8S — CID 10765081

IUPACmethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2S)-1-hydroxy-4-(4-methylphenyl)sulfonylbutan-2-yl]oxypropanoate
SMILESCOC(=O)C[C@H](O[C@H](CO)CCS(=O)(=O)c1ccc(C)cc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H30O8S/c1-14-5-7-16(8-6-14)29(23,24)10-9-15(12-21)27-17(11-19(22)25-4)18-13-26-20(2,3)28-18/h5-8,15,17-18,21H,9-13H2,1-4H3/t15-,17-,18+/m0/s1
InChIKeyFLWUNYIJDLGUIY-RYQLBKOJSA-N
MW430.52 g/mol
LogP1.62
Rot. Bonds10

About methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2S)-1-hydroxy-4-(4-methylphenyl)sulfonylbutan-2-yl]oxypropanoate

methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2S)-1-hydroxy-4-(4-methylphenyl)sulfonylbutan-2-yl]oxypropanoate (PubChem CID 10765081) has the molecular formula C20H30O8S and a molecular weight of 430.52 g/mol. Its IUPAC name is methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2S)-1-hydroxy-4-(4-methylphenyl)sulfonylbutan-2-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2S)-1-hydroxy-4-(4-methylphenyl)sulfonylbutan-2-yl]oxypropanoate
PubChem CID10765081
Molecular FormulaC20H30O8S
Molecular Weight430.52 g/mol
Exact Mass430.17
IUPAC Namemethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2S)-1-hydroxy-4-(4-methylphenyl)sulfonylbutan-2-yl]oxypropanoate
SMILESCOC(=O)C[C@H](O[C@H](CO)CCS(=O)(=O)c1ccc(C)cc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H30O8S/c1-14-5-7-16(8-6-14)29(23,24)10-9-15(12-21)27-17(11-19(22)25-4)18-13-26-20(2,3)28-18/h5-8,15,17-18,21H,9-13H2,1-4H3/t15-,17-,18+/m0/s1
InChIKeyFLWUNYIJDLGUIY-RYQLBKOJSA-N
XLogP1.62
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

D-erythro-Pentonic acid, 2-deoxy-, gamma-lactone, 5-(4-methylbenzenesulfonate)
CID 11346694
(3R,4S,5S)-3-(benzenesulfonylmethyl)-4-hydroxy-5-methyloxolan-2-one
CID 60143515
1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 101205340
methyl (3S)-2-acetyl-3-((4S)-2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-(phenylsulfonyl) pentanoate
CID 102316434
Methyl 3,5-bis(p-toluenesulfonyl)-beta-d-ribofuranoside
CID 129841477
(3r,5s)-Methyl 3-hydroxy-5-(tosyloxymethyl)tetrahydrofuran-3-carboxylate
CID 129843985
ethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate
CID 132528216
(1R)-1-[(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 134870729
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 (2S,3S,4S)-3-hydroxy-3-methyl-4-(4-methylphenyl)sulfonyloxy-5-oxooxolane-2-carboxylate
CID 139190053
((3aR,4R,6S,6aR)-2,2-dimethyl-6-tosyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl acetate
CID 176521882
[(2R,3R,4R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-oxooxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 10917462

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2S)-1-hydroxy-4-(4-methylphenyl)sulfonylbutan-2-yl]oxypropanoate?
The IUPAC name of 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) is methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2S)-1-hydroxy-4-(4-methylphenyl)sulfonylbutan-2-yl]oxypropanoate.
What is the SMILES notation for methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2S)-1-hydroxy-4-(4-methylphenyl)sulfonylbutan-2-yl]oxypropanoate?
The canonical SMILES for methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2S)-1-hydroxy-4-(4-methylphenyl)sulfonylbutan-2-yl]oxypropanoate is COC(=O)C[C@H](O[C@H](CO)CCS(=O)(=O)c1ccc(C)cc1)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2S)-1-hydroxy-4-(4-methylphenyl)sulfonylbutan-2-yl]oxypropanoate?
The InChIKey is FLWUNYIJDLGUIY-RYQLBKOJSA-N. The full InChI is InChI=1S/C20H30O8S/c1-14-5-7-16(8-6-14)29(23,24)10-9-15(12-21)27-17(11-19(22)25-4)18-13-26-20(2,3)28-18/h5-8,15,17-18,21H,9-13H2,1-4H3/t15-,17-,18+/m0/s1.
What are the key properties of methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2S)-1-hydroxy-4-(4-methylphenyl)sulfonylbutan-2-yl]oxypropanoate?
methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2S)-1-hydroxy-4-(4-methylphenyl)sulfonylbutan-2-yl]oxypropanoate has a molecular weight of 430.52 g/mol, XLogP of 1.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2S)-1-hydroxy-4-(4-methylphenyl)sulfonylbutan-2-yl]oxypropanoate is sourced from PubChem (CID 10765081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).