1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-O-[ethoxy-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-(4-methylphenyl)ethyl 2-(benzenesulfonyloxymethyl)-2-cyclohexyl-3-oxobutanoate;(4-methylsulfanylphenoxy)methyl 2-acetyl-2-methyl-3-(4-methylphenyl)sulfonyloxybutanoate

C98H120O28S5 — CID 162130513

IUPAC1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-O-[ethoxy-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-(4-methylphenyl)ethyl 2-(benzenesulfonyloxymethyl)-2-cyclohexyl-3-oxobutanoate;(4-methylsulfanylphenoxy)methyl 2-acetyl-2-methyl-3-(4-methylphenyl)sulfonyloxybutanoate
SMILESCC(=O)C(COS(=O)(=O)c1ccccc1)(C(=O)OC(C)c1ccc(C)cc1)C1CCCCC1.CCOC(OC(=O)C(C)(COS(=O)(=O)c1ccc(C)cc1)C(=O)OC)c1ccc(C)cc1.COC(=O)C(C)(COS(=O)(=O)c1ccc(C)cc1)C(=O)OC(c1ccc(C)cc1)C1CCCCC1.CSc1ccc(OCOC(=O)C(C)(C(C)=O)C(C)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H34O7S.C26H32O6S.C23H28O8S.C22H26O7S2/c1-19-10-14-22(15-11-19)24(21-8-6-5-7-9-21)34-26(29)27(3,25(28)32-4)18-33-35(30,31)23-16-12-20(2)13-17-23;1-19-14-16-22(17-15-19)20(2)32-25(28)26(21(3)27,23-10-6-4-7-11-23)18-31-33(29,30)24-12-8-5-9-13-24;1-6-29-20(18-11-7-16(2)8-12-18)31-22(25)23(4,21(24)28-5)15-30-32(26,27)19-13-9-17(3)10-14-19;1-15-6-12-20(13-7-15)31(25,26)29-17(3)22(4,16(2)23)21(24)28-14-27-18-8-10-19(30-5)11-9-18/h10-17,21,24H,5-9,18H2,1-4H3;5,8-9,12-17,20,23H,4,6-7,10-11,18H2,1-3H3;7-14,20H,6,15H2,1-5H3;6-13,17H,14H2,1-5H3
InChIKeyZIPGRUIMJWODGB-UHFFFAOYSA-N
MW1906.34 g/mol
LogP17.67
Rot. Bonds38

About 1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-O-[ethoxy-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-(4-methylphenyl)ethyl 2-(benzenesulfonyloxymethyl)-2-cyclohexyl-3-oxobutanoate;(4-methylsulfanylphenoxy)methyl 2-acetyl-2-methyl-3-(4-methylphenyl)sulfonyloxybutanoate

1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-O-[ethoxy-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-(4-methylphenyl)ethyl 2-(benzenesulfonyloxymethyl)-2-cyclohexyl-3-oxobutanoate;(4-methylsulfanylphenoxy)methyl 2-acetyl-2-methyl-3-(4-methylphenyl)sulfonyloxybutanoate (PubChem CID 162130513) has the molecular formula C98H120O28S5 and a molecular weight of 1906.34 g/mol. Its IUPAC name is 1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-O-[ethoxy-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-(4-methylphenyl)ethyl 2-(benzenesulfonyloxymethyl)-2-cyclohexyl-3-oxobutanoate;(4-methylsulfanylphenoxy)methyl 2-acetyl-2-methyl-3-(4-methylphenyl)sulfonyloxybutanoate.

Molecular Properties

Compound Name1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-O-[ethoxy-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-(4-methylphenyl)ethyl 2-(benzenesulfonyloxymethyl)-2-cyclohexyl-3-oxobutanoate;(4-methylsulfanylphenoxy)methyl 2-acetyl-2-methyl-3-(4-methylphenyl)sulfonyloxybutanoate
PubChem CID162130513
Molecular FormulaC98H120O28S5
Molecular Weight1906.34 g/mol
Exact Mass1904.66
IUPAC Name1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-O-[ethoxy-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-(4-methylphenyl)ethyl 2-(benzenesulfonyloxymethyl)-2-cyclohexyl-3-oxobutanoate;(4-methylsulfanylphenoxy)methyl 2-acetyl-2-methyl-3-(4-methylphenyl)sulfonyloxybutanoate
SMILESCC(=O)C(COS(=O)(=O)c1ccccc1)(C(=O)OC(C)c1ccc(C)cc1)C1CCCCC1.CCOC(OC(=O)C(C)(COS(=O)(=O)c1ccc(C)cc1)C(=O)OC)c1ccc(C)cc1.COC(=O)C(C)(COS(=O)(=O)c1ccc(C)cc1)C(=O)OC(c1ccc(C)cc1)C1CCCCC1.CSc1ccc(OCOC(=O)C(C)(C(C)=O)C(C)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H34O7S.C26H32O6S.C23H28O8S.C22H26O7S2/c1-19-10-14-22(15-11-19)24(21-8-6-5-7-9-21)34-26(29)27(3,25(28)32-4)18-33-35(30,31)23-16-12-20(2)13-17-23;1-19-14-16-22(17-15-19)20(2)32-25(28)26(21(3)27,23-10-6-4-7-11-23)18-31-33(29,30)24-12-8-5-9-13-24;1-6-29-20(18-11-7-16(2)8-12-18)31-22(25)23(4,21(24)28-5)15-30-32(26,27)19-13-9-17(3)10-14-19;1-15-6-12-20(13-7-15)31(25,26)29-17(3)22(4,16(2)23)21(24)28-14-27-18-8-10-19(30-5)11-9-18/h10-17,21,24H,5-9,18H2,1-4H3;5,8-9,12-17,20,23H,4,6-7,10-11,18H2,1-3H3;7-14,20H,6,15H2,1-5H3;6-13,17H,14H2,1-5H3
InChIKeyZIPGRUIMJWODGB-UHFFFAOYSA-N
XLogP17.67
TPSA383.88 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds38
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001906.34
LogP ≤ 517.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-O-[ethoxy-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-(4-methylphenyl)ethyl 2-(benzenesulfonyloxymethyl)-2-cyclohexyl-3-oxobutanoate;(4-methylsulfanylphenoxy)methyl 2-acetyl-2-methyl-3-(4-methylphenyl)sulfonyloxybutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-O-[ethoxy-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-(4-methylphenyl)ethyl 2-(benzenesulfonyloxymethyl)-2-cyclohexyl-3-oxobutanoate;(4-methylsulfanylphenoxy)methyl 2-acetyl-2-methyl-3-(4-methylphenyl)sulfonyloxybutanoate?
The IUPAC name of 1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-O-[ethoxy-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-(4-methylphenyl)ethyl 2-(benzenesulfonyloxymethyl)-2-cyclohexyl-3-oxobutanoate;(4-methylsulfanylphenoxy)methyl 2-acetyl-2-methyl-3-(4-methylphenyl)sulfonyloxybutanoate (CID 162130513) is 1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-O-[ethoxy-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-(4-methylphenyl)ethyl 2-(benzenesulfonyloxymethyl)-2-cyclohexyl-3-oxobutanoate;(4-methylsulfanylphenoxy)methyl 2-acetyl-2-methyl-3-(4-methylphenyl)sulfonyloxybutanoate.
What is the SMILES notation for 1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-O-[ethoxy-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-(4-methylphenyl)ethyl 2-(benzenesulfonyloxymethyl)-2-cyclohexyl-3-oxobutanoate;(4-methylsulfanylphenoxy)methyl 2-acetyl-2-methyl-3-(4-methylphenyl)sulfonyloxybutanoate?
The canonical SMILES for 1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-O-[ethoxy-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-(4-methylphenyl)ethyl 2-(benzenesulfonyloxymethyl)-2-cyclohexyl-3-oxobutanoate;(4-methylsulfanylphenoxy)methyl 2-acetyl-2-methyl-3-(4-methylphenyl)sulfonyloxybutanoate is CC(=O)C(COS(=O)(=O)c1ccccc1)(C(=O)OC(C)c1ccc(C)cc1)C1CCCCC1.CCOC(OC(=O)C(C)(COS(=O)(=O)c1ccc(C)cc1)C(=O)OC)c1ccc(C)cc1.COC(=O)C(C)(COS(=O)(=O)c1ccc(C)cc1)C(=O)OC(c1ccc(C)cc1)C1CCCCC1.CSc1ccc(OCOC(=O)C(C)(C(C)=O)C(C)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-O-[ethoxy-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-(4-methylphenyl)ethyl 2-(benzenesulfonyloxymethyl)-2-cyclohexyl-3-oxobutanoate;(4-methylsulfanylphenoxy)methyl 2-acetyl-2-methyl-3-(4-methylphenyl)sulfonyloxybutanoate?
The InChIKey is ZIPGRUIMJWODGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O7S.C26H32O6S.C23H28O8S.C22H26O7S2/c1-19-10-14-22(15-11-19)24(21-8-6-5-7-9-21)34-26(29)27(3,25(28)32-4)18-33-35(30,31)23-16-12-20(2)13-17-23;1-19-14-16-22(17-15-19)20(2)32-25(28)26(21(3)27,23-10-6-4-7-11-23)18-31-33(29,30)24-12-8-5-9-13-24;1-6-29-20(18-11-7-16(2)8-12-18)31-22(25)23(4,21(24)28-5)15-30-32(26,27)19-13-9-17(3)10-14-19;1-15-6-12-20(13-7-15)31(25,26)29-17(3)22(4,16(2)23)21(24)28-14-27-18-8-10-19(30-5)11-9-18/h10-17,21,24H,5-9,18H2,1-4H3;5,8-9,12-17,20,23H,4,6-7,10-11,18H2,1-3H3;7-14,20H,6,15H2,1-5H3;6-13,17H,14H2,1-5H3.
What are the key properties of 1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-O-[ethoxy-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-(4-methylphenyl)ethyl 2-(benzenesulfonyloxymethyl)-2-cyclohexyl-3-oxobutanoate;(4-methylsulfanylphenoxy)methyl 2-acetyl-2-methyl-3-(4-methylphenyl)sulfonyloxybutanoate?
1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-O-[ethoxy-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-(4-methylphenyl)ethyl 2-(benzenesulfonyloxymethyl)-2-cyclohexyl-3-oxobutanoate;(4-methylsulfanylphenoxy)methyl 2-acetyl-2-methyl-3-(4-methylphenyl)sulfonyloxybutanoate has a molecular weight of 1906.34 g/mol, XLogP of 17.67, 38 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-O-[ethoxy-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate;1-(4-methylphenyl)ethyl 2-(benzenesulfonyloxymethyl)-2-cyclohexyl-3-oxobutanoate;(4-methylsulfanylphenoxy)methyl 2-acetyl-2-methyl-3-(4-methylphenyl)sulfonyloxybutanoate is sourced from PubChem (CID 162130513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).