dimethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate

C32H38O11S2 — CID 50924816

IUPACdimethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate
SMILESCOC(=O)C(C[C@@H]([C@H](OCc1ccccc1)[C@@H](COS(C)(=O)=O)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C32H38O11S2/c1-23-15-17-26(18-16-23)45(37,38)29(19-27(31(33)39-2)32(34)40-3)30(42-21-25-13-9-6-10-14-25)28(22-43-44(4,35)36)41-20-24-11-7-5-8-12-24/h5-18,27-30H,19-22H2,1-4H3/t28-,29+,30-/m1/s1
InChIKeyBUXHXHUYYYOVMK-DYIKCSJPSA-N
MW662.78 g/mol
LogP3.64
Rot. Bonds17

About dimethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate

dimethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate (PubChem CID 50924816) has the molecular formula C32H38O11S2 and a molecular weight of 662.78 g/mol. Its IUPAC name is dimethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate
PubChem CID50924816
Molecular FormulaC32H38O11S2
Molecular Weight662.78 g/mol
Exact Mass662.19
IUPAC Namedimethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate
SMILESCOC(=O)C(C[C@@H]([C@H](OCc1ccccc1)[C@@H](COS(C)(=O)=O)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C32H38O11S2/c1-23-15-17-26(18-16-23)45(37,38)29(19-27(31(33)39-2)32(34)40-3)30(42-21-25-13-9-6-10-14-25)28(22-43-44(4,35)36)41-20-24-11-7-5-8-12-24/h5-18,27-30H,19-22H2,1-4H3/t28-,29+,30-/m1/s1
InChIKeyBUXHXHUYYYOVMK-DYIKCSJPSA-N
XLogP3.64
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.78
LogP ≤ 53.64
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

methyl (2S,3S,4E)-3-[(1S,2R)-1-methoxy-4-(4-methylphenyl)sulfonyloxy-2-phenylmethoxybutyl]-4-methyl-2-phenylmethoxyocta-4,7-dienoate
CID 11104176
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 (1S,2S,3S,4S,5R,8R)-2,3-diacetyloxy-8-[(4-methylphenyl)sulfonylmethyl]-7-oxo-4-phenylmethoxy-6-oxabicyclo[3.2.1]octane-1-carboxylate
CID 16743845
dimethyl 2-[(2S,3R,4R,5S,6R)-2-methoxy-6-methyl-5-(4-methylphenyl)sulfonyl-3-phenylmethoxyoxan-4-yl]propanedioate
CID 102295878
ethyl 2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 134844706
ethyl 2-[(2R,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 134844707
ethyl 2-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 134844708
(1S,4R,8S)-8-[(1S)-2-methyl-1-phenylpropoxy]-4-(4-methylphenyl)sulfonyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 135050412
methyl 2-[(2R,3R,4S)-3-methyl-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]acetate
CID 21602232
Dibenzyl 2-[(4-methylsulfinylphenyl)methyl]propanedioate
CID 21265742
[(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-(2-oxoethyl)oxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 44541129

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate?
The IUPAC name of dimethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate (CID 50924816) is dimethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate is COC(=O)C(C[C@@H]([C@H](OCc1ccccc1)[C@@H](COS(C)(=O)=O)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate?
The InChIKey is BUXHXHUYYYOVMK-DYIKCSJPSA-N. The full InChI is InChI=1S/C32H38O11S2/c1-23-15-17-26(18-16-23)45(37,38)29(19-27(31(33)39-2)32(34)40-3)30(42-21-25-13-9-6-10-14-25)28(22-43-44(4,35)36)41-20-24-11-7-5-8-12-24/h5-18,27-30H,19-22H2,1-4H3/t28-,29+,30-/m1/s1.
What are the key properties of dimethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate?
dimethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate has a molecular weight of 662.78 g/mol, XLogP of 3.64, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate is sourced from PubChem (CID 50924816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).