diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-(4-methylsulfonyloxybutyl)propanedioate;diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioate

C76H107F5O21S2 — CID 158919849

IUPACdiethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-(4-methylsulfonyloxybutyl)propanedioate;diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioate
SMILESCCOC(=O)C(CCCCOS(C)(=O)=O)(CCCC[C@@H]1c2ccc(OCOC)cc2OC[C@]1(C)c1ccc(OCOC)cc1)C(=O)OCC.CCOC(=O)C(CCCCSCCCC(F)(F)C(F)(F)F)(CCCC[C@@H]1c2ccc(OCOC)cc2OC[C@]1(C)c1ccc(OCOC)cc1)C(=O)OCC
InChIInChI=1S/C40H55F5O9S.C36H52O12S/c1-6-50-35(46)38(36(47)51-7-2,21-10-11-23-55-24-12-22-39(41,42)40(43,44)45)20-9-8-13-33-32-19-18-31(54-28-49-5)25-34(32)52-26-37(33,3)29-14-16-30(17-15-29)53-27-48-4;1-7-43-33(37)36(34(38)44-8-2,21-11-12-22-48-49(6,39)40)20-10-9-13-31-30-19-18-29(47-26-42-5)23-32(30)45-24-35(31,3)27-14-16-28(17-15-27)46-25-41-4/h14-19,25,33H,6-13,20-24,26-28H2,1-5H3;14-19,23,31H,7-13,20-22,24-26H2,1-6H3/t33-,37-;31-,35-/m11/s1
InChIKeyJHRVGVKEZBGDPI-DBENIBHCSA-N
MW1515.79 g/mol
LogP15.55
Rot. Bonds47

About diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-(4-methylsulfonyloxybutyl)propanedioate;diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioate

diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-(4-methylsulfonyloxybutyl)propanedioate;diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioate (PubChem CID 158919849) has the molecular formula C76H107F5O21S2 and a molecular weight of 1515.79 g/mol. Its IUPAC name is diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-(4-methylsulfonyloxybutyl)propanedioate;diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-(4-methylsulfonyloxybutyl)propanedioate;diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioate
PubChem CID158919849
Molecular FormulaC76H107F5O21S2
Molecular Weight1515.79 g/mol
Exact Mass1514.67
IUPAC Namediethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-(4-methylsulfonyloxybutyl)propanedioate;diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioate
SMILESCCOC(=O)C(CCCCOS(C)(=O)=O)(CCCC[C@@H]1c2ccc(OCOC)cc2OC[C@]1(C)c1ccc(OCOC)cc1)C(=O)OCC.CCOC(=O)C(CCCCSCCCC(F)(F)C(F)(F)F)(CCCC[C@@H]1c2ccc(OCOC)cc2OC[C@]1(C)c1ccc(OCOC)cc1)C(=O)OCC
InChIInChI=1S/C40H55F5O9S.C36H52O12S/c1-6-50-35(46)38(36(47)51-7-2,21-10-11-23-55-24-12-22-39(41,42)40(43,44)45)20-9-8-13-33-32-19-18-31(54-28-49-5)25-34(32)52-26-37(33,3)29-14-16-30(17-15-29)53-27-48-4;1-7-43-33(37)36(34(38)44-8-2,21-11-12-22-48-49(6,39)40)20-10-9-13-31-30-19-18-29(47-26-42-5)23-32(30)45-24-35(31,3)27-14-16-28(17-15-27)46-25-41-4/h14-19,25,33H,6-13,20-24,26-28H2,1-5H3;14-19,23,31H,7-13,20-22,24-26H2,1-6H3/t33-,37-;31-,35-/m11/s1
InChIKeyJHRVGVKEZBGDPI-DBENIBHCSA-N
XLogP15.55
TPSA240.87 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds47
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001515.79
LogP ≤ 515.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-(4-methylsulfonyloxybutyl)propanedioate;diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-(4-methylsulfonyloxybutyl)propanedioate;diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioate?
The IUPAC name of diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-(4-methylsulfonyloxybutyl)propanedioate;diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioate (CID 158919849) is diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-(4-methylsulfonyloxybutyl)propanedioate;diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioate.
What is the SMILES notation for diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-(4-methylsulfonyloxybutyl)propanedioate;diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioate?
The canonical SMILES for diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-(4-methylsulfonyloxybutyl)propanedioate;diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioate is CCOC(=O)C(CCCCOS(C)(=O)=O)(CCCC[C@@H]1c2ccc(OCOC)cc2OC[C@]1(C)c1ccc(OCOC)cc1)C(=O)OCC.CCOC(=O)C(CCCCSCCCC(F)(F)C(F)(F)F)(CCCC[C@@H]1c2ccc(OCOC)cc2OC[C@]1(C)c1ccc(OCOC)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-(4-methylsulfonyloxybutyl)propanedioate;diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioate?
The InChIKey is JHRVGVKEZBGDPI-DBENIBHCSA-N. The full InChI is InChI=1S/C40H55F5O9S.C36H52O12S/c1-6-50-35(46)38(36(47)51-7-2,21-10-11-23-55-24-12-22-39(41,42)40(43,44)45)20-9-8-13-33-32-19-18-31(54-28-49-5)25-34(32)52-26-37(33,3)29-14-16-30(17-15-29)53-27-48-4;1-7-43-33(37)36(34(38)44-8-2,21-11-12-22-48-49(6,39)40)20-10-9-13-31-30-19-18-29(47-26-42-5)23-32(30)45-24-35(31,3)27-14-16-28(17-15-27)46-25-41-4/h14-19,25,33H,6-13,20-24,26-28H2,1-5H3;14-19,23,31H,7-13,20-22,24-26H2,1-6H3/t33-,37-;31-,35-/m11/s1.
What are the key properties of diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-(4-methylsulfonyloxybutyl)propanedioate;diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioate?
diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-(4-methylsulfonyloxybutyl)propanedioate;diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioate has a molecular weight of 1515.79 g/mol, XLogP of 15.55, 47 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-(4-methylsulfonyloxybutyl)propanedioate;diethyl 2-[4-[(3S,4S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]butyl]-2-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butyl]propanedioate is sourced from PubChem (CID 158919849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).