dimethyl 2-[(2R,3S,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(methylsulfonyloxymethyl)oxolan-3-yl]propanedioate

C19H26O11S2 — CID 23726729

IUPACdimethyl 2-[(2R,3S,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(methylsulfonyloxymethyl)oxolan-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H]1[C@H](OC)O[C@H](COS(C)(=O)=O)[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H26O11S2/c1-11-6-8-12(9-7-11)32(24,25)16-13(10-29-31(5,22)23)30-19(28-4)14(16)15(17(20)26-2)18(21)27-3/h6-9,13-16,19H,10H2,1-5H3/t13-,14-,16-,19-/m1/s1
InChIKeyMMHPDQLGSBXHKM-NPNMTCQASA-N
MW494.54 g/mol
LogP0.06
Rot. Bonds9

About dimethyl 2-[(2R,3S,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(methylsulfonyloxymethyl)oxolan-3-yl]propanedioate

dimethyl 2-[(2R,3S,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(methylsulfonyloxymethyl)oxolan-3-yl]propanedioate (PubChem CID 23726729) has the molecular formula C19H26O11S2 and a molecular weight of 494.54 g/mol. Its IUPAC name is dimethyl 2-[(2R,3S,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(methylsulfonyloxymethyl)oxolan-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2R,3S,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(methylsulfonyloxymethyl)oxolan-3-yl]propanedioate
PubChem CID23726729
Molecular FormulaC19H26O11S2
Molecular Weight494.54 g/mol
Exact Mass494.09
IUPAC Namedimethyl 2-[(2R,3S,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(methylsulfonyloxymethyl)oxolan-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H]1[C@H](OC)O[C@H](COS(C)(=O)=O)[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H26O11S2/c1-11-6-8-12(9-7-11)32(24,25)16-13(10-29-31(5,22)23)30-19(28-4)14(16)15(17(20)26-2)18(21)27-3/h6-9,13-16,19H,10H2,1-5H3/t13-,14-,16-,19-/m1/s1
InChIKeyMMHPDQLGSBXHKM-NPNMTCQASA-N
XLogP0.06
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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
3-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]pentane-2,4-dione
CID 72697241
dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate
CID 102295878
methyl (3S)-2-acetyl-3-((4S)-2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-(phenylsulfonyl) pentanoate
CID 102316434
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
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
Hebwhsjbfypmkm-uhfffaoysa-
CID 15197467
Ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonylacetate
CID 14462742
acetyl (2R,3S,4S,5S)-3,4-diacetyloxy-2,3,4,5,6-pentahydroxy-6-(4-methylphenyl)sulfonylhexanoate
CID 18631996

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2R,3S,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(methylsulfonyloxymethyl)oxolan-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(2R,3S,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(methylsulfonyloxymethyl)oxolan-3-yl]propanedioate (CID 23726729) is dimethyl 2-[(2R,3S,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(methylsulfonyloxymethyl)oxolan-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2R,3S,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(methylsulfonyloxymethyl)oxolan-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(2R,3S,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(methylsulfonyloxymethyl)oxolan-3-yl]propanedioate is COC(=O)C(C(=O)OC)[C@H]1[C@H](OC)O[C@H](COS(C)(=O)=O)[C@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl 2-[(2R,3S,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(methylsulfonyloxymethyl)oxolan-3-yl]propanedioate?
The InChIKey is MMHPDQLGSBXHKM-NPNMTCQASA-N. The full InChI is InChI=1S/C19H26O11S2/c1-11-6-8-12(9-7-11)32(24,25)16-13(10-29-31(5,22)23)30-19(28-4)14(16)15(17(20)26-2)18(21)27-3/h6-9,13-16,19H,10H2,1-5H3/t13-,14-,16-,19-/m1/s1.
What are the key properties of dimethyl 2-[(2R,3S,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(methylsulfonyloxymethyl)oxolan-3-yl]propanedioate?
dimethyl 2-[(2R,3S,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(methylsulfonyloxymethyl)oxolan-3-yl]propanedioate has a molecular weight of 494.54 g/mol, XLogP of 0.06, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2R,3S,4S,5R)-2-methoxy-4-(4-methylphenyl)sulfonyl-5-(methylsulfonyloxymethyl)oxolan-3-yl]propanedioate is sourced from PubChem (CID 23726729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).