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

C34H42O11S2 — CID 50924817

IUPACdiethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate
SMILESCCOC(=O)C(C[C@@H]([C@H](OCc1ccccc1)[C@@H](COS(C)(=O)=O)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C34H42O11S2/c1-5-41-33(35)29(34(36)42-6-2)21-31(47(39,40)28-19-17-25(3)18-20-28)32(44-23-27-15-11-8-12-16-27)30(24-45-46(4,37)38)43-22-26-13-9-7-10-14-26/h7-20,29-32H,5-6,21-24H2,1-4H3/t30-,31+,32-/m1/s1
InChIKeyGTGHFXREGYTNJI-YKILCQELSA-N
MW690.83 g/mol
LogP4.42
Rot. Bonds19

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

diethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate (PubChem CID 50924817) has the molecular formula C34H42O11S2 and a molecular weight of 690.83 g/mol. Its IUPAC name is diethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate
PubChem CID50924817
Molecular FormulaC34H42O11S2
Molecular Weight690.83 g/mol
Exact Mass690.22
IUPAC Namediethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate
SMILESCCOC(=O)C(C[C@@H]([C@H](OCc1ccccc1)[C@@H](COS(C)(=O)=O)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C34H42O11S2/c1-5-41-33(35)29(34(36)42-6-2)21-31(47(39,40)28-19-17-25(3)18-20-28)32(44-23-27-15-11-8-12-16-27)30(24-45-46(4,37)38)43-22-26-13-9-7-10-14-26/h7-20,29-32H,5-6,21-24H2,1-4H3/t30-,31+,32-/m1/s1
InChIKeyGTGHFXREGYTNJI-YKILCQELSA-N
XLogP4.42
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.83
LogP ≤ 54.42
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

[(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
CID 134830745
[(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)hept-6-ynyl] 4-methylbenzenesulfonate
CID 11636166
[(2R,3R)-4-(methylsulfonyloxymethyl)-2,3-bis(phenylmethoxy)pent-4-enyl] methanesulfonate
CID 134840013
[(E,2S,3S,4S)-6-isocyano-6-(4-methylphenyl)sulfonyl-2,3,4-tris(phenylmethoxy)hex-5-enyl] benzoate
CID 15385592
[(2R,3R,4R,5S)-2,3,4,5-tetrakis(phenylmethoxy)-6-propanoyloxyhexyl] propanoate
CID 167144850
benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747
[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate
CID 142462159
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
benzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate
CID 14949492
ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate
CID 11186213
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate?
The IUPAC name of diethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate (CID 50924817) is diethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate.
What is the SMILES notation for diethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate?
The canonical SMILES for diethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate is CCOC(=O)C(C[C@@H]([C@H](OCc1ccccc1)[C@@H](COS(C)(=O)=O)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate?
The InChIKey is GTGHFXREGYTNJI-YKILCQELSA-N. The full InChI is InChI=1S/C34H42O11S2/c1-5-41-33(35)29(34(36)42-6-2)21-31(47(39,40)28-19-17-25(3)18-20-28)32(44-23-27-15-11-8-12-16-27)30(24-45-46(4,37)38)43-22-26-13-9-7-10-14-26/h7-20,29-32H,5-6,21-24H2,1-4H3/t30-,31+,32-/m1/s1.
What are the key properties of diethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate?
diethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate has a molecular weight of 690.83 g/mol, XLogP of 4.42, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2S,3R,4R)-2-(4-methylphenyl)sulfonyl-5-methylsulfonyloxy-3,4-bis(phenylmethoxy)pentyl]propanedioate is sourced from PubChem (CID 50924817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).