dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate

C26H32O9S — CID 102295878

IUPACdimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OC)O[C@H](C)[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H32O9S/c1-16-11-13-19(14-12-16)36(29,30)23-17(2)35-26(33-5)22(34-15-18-9-7-6-8-10-18)20(23)21(24(27)31-3)25(28)32-4/h6-14,17,20-23,26H,15H2,1-5H3/t17-,20-,22-,23-,26+/m1/s1
InChIKeyVRLYRTXWCRBOBY-UUBPLCSOSA-N
MW520.60 g/mol
LogP2.69
Rot. Bonds9

About dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate

dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate (PubChem CID 102295878) has the molecular formula C26H32O9S and a molecular weight of 520.60 g/mol. Its IUPAC name is dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate
PubChem CID102295878
Molecular FormulaC26H32O9S
Molecular Weight520.60 g/mol
Exact Mass520.18
IUPAC Namedimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OC)O[C@H](C)[C@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H32O9S/c1-16-11-13-19(14-12-16)36(29,30)23-17(2)35-26(33-5)22(34-15-18-9-7-6-8-10-18)20(23)21(24(27)31-3)25(28)32-4/h6-14,17,20-23,26H,15H2,1-5H3/t17-,20-,22-,23-,26+/m1/s1
InChIKeyVRLYRTXWCRBOBY-UUBPLCSOSA-N
XLogP2.69
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-[(2R,4aR,6R,7S,8R,8aR)-8-(benzenesulfonyl)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]propanedioate
CID 11214563
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
methyl (2R,3R,3aS,6aR)-5-methyl-3-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-4-carboxylate
CID 72696816
Odanacatib metabolite M9
CID 156596516
[(3R,4S,5S)-2-acetyloxy-5-(4-methylphenyl)sulfonyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 54559523
[(2S,3R,4S,5S)-2-acetyloxy-5-(4-methylphenyl)sulfonyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 57481263
methyl 2-[(3S,4S,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
CID 58676485
methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
CID 90874462
2-(4-Methylphenyl)sulfonylethyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 121382429
(2R,3R,4S,5R,6S)-2-[2-(benzenesulfonyl)ethyl]-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane
CID 10006557
benzyl (2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-phenylsulfanyloxane-2-carboxylate
CID 10481162
[2-(benzenesulfonyl)-1-[(2S,3R,4R,5R,6R)-5,6-dimethoxy-3,4-bis(phenylmethoxy)oxan-2-yl]-3-methylbutyl] acetate
CID 10484096

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate?
The IUPAC name of dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate (CID 102295878) is dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OC)O[C@H](C)[C@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate?
The InChIKey is VRLYRTXWCRBOBY-UUBPLCSOSA-N. The full InChI is InChI=1S/C26H32O9S/c1-16-11-13-19(14-12-16)36(29,30)23-17(2)35-26(33-5)22(34-15-18-9-7-6-8-10-18)20(23)21(24(27)31-3)25(28)32-4/h6-14,17,20-23,26H,15H2,1-5H3/t17-,20-,22-,23-,26+/m1/s1.
What are the key properties of dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate?
dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate has a molecular weight of 520.60 g/mol, XLogP of 2.69, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate is sourced from PubChem (CID 102295878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).