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

C22H32O9S — CID 134916364

IUPACmethyl (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
SMILESCOC(=O)C(C[C@@H](O)C1OC(C)(C)O[C@@H]1C1COC(C)(C)O1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H32O9S/c1-13-7-9-14(10-8-13)32(25,26)17(20(24)27-6)11-15(23)18-19(31-22(4,5)30-18)16-12-28-21(2,3)29-16/h7-10,15-19,23H,11-12H2,1-6H3/t15-,16?,17?,18?,19-/m1/s1
InChIKeyFBMOZFKUAPZJRE-YQAWAAAYSA-N
MW472.56 g/mol
LogP1.73
Rot. Bonds7

About 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

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 (PubChem CID 134916364) has the molecular formula C22H32O9S and a molecular weight of 472.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID134916364
Molecular FormulaC22H32O9S
Molecular Weight472.56 g/mol
Exact Mass472.18
IUPAC Namemethyl (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
SMILESCOC(=O)C(C[C@@H](O)C1OC(C)(C)O[C@@H]1C1COC(C)(C)O1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H32O9S/c1-13-7-9-14(10-8-13)32(25,26)17(20(24)27-6)11-15(23)18-19(31-22(4,5)30-18)16-12-28-21(2,3)29-16/h7-10,15-19,23H,11-12H2,1-6H3/t15-,16?,17?,18?,19-/m1/s1
InChIKeyFBMOZFKUAPZJRE-YQAWAAAYSA-N
XLogP1.73
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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 (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
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
[(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] dodecanoate
CID 44607248
methyl (3aR,5S,6R,6aS)-6-hydroxy-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-3a-carboxylate
CID 11338601
(4R,5R)-5-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfonyloxypropyl]-4-hydroxy-2-methoxyoxolane-2-carboxylic acid
CID 18604524
(3aS,4R,7aR)-4-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-2,2,7a-trimethyl-6-(methylsulfanylmethoxy)-4,7-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylic acid
CID 18604536
acetyl (2R,3S,4S,5S)-3,4-diacetyloxy-2,3,4,5,6-pentahydroxy-6-(4-methylphenyl)sulfonylhexanoate
CID 18631996
(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-(3-phenylpropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol
CID 18655982
(1S)-1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-undecoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-methylphenyl)sulfonylethane-1,2-diol
CID 18655983
3-Hydroxy-2-(4-methylphenyl)sulfinyl-5-(oxan-2-yloxy)docosa-13,14-dienoic acid
CID 19794781

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(C[C@@H](O)C1OC(C)(C)O[C@@H]1C1COC(C)(C)O1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 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?
The InChIKey is FBMOZFKUAPZJRE-YQAWAAAYSA-N. The full InChI is InChI=1S/C22H32O9S/c1-13-7-9-14(10-8-13)32(25,26)17(20(24)27-6)11-15(23)18-19(31-22(4,5)30-18)16-12-28-21(2,3)29-16/h7-10,15-19,23H,11-12H2,1-6H3/t15-,16?,17?,18?,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 472.56 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134916364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).