1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate

C27H34O7S — CID 58363856

IUPAC1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate
SMILESCOC(=O)C(C)(COS(=O)(=O)c1ccc(C)cc1)C(=O)OC(c1ccc(C)cc1)C1CCCCC1
InChIInChI=1S/C27H34O7S/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/h10-17,21,24H,5-9,18H2,1-4H3
InChIKeyNVVOYHAYYCVOST-UHFFFAOYSA-N
MW502.63 g/mol
LogP5.05
Rot. Bonds9

About 1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate

1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate (PubChem CID 58363856) has the molecular formula C27H34O7S and a molecular weight of 502.63 g/mol. Its IUPAC name is 1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate.

Molecular Properties

Compound Name1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate
PubChem CID58363856
Molecular FormulaC27H34O7S
Molecular Weight502.63 g/mol
Exact Mass502.20
IUPAC Name1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate
SMILESCOC(=O)C(C)(COS(=O)(=O)c1ccc(C)cc1)C(=O)OC(c1ccc(C)cc1)C1CCCCC1
InChIInChI=1S/C27H34O7S/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/h10-17,21,24H,5-9,18H2,1-4H3
InChIKeyNVVOYHAYYCVOST-UHFFFAOYSA-N
XLogP5.05
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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
[cyclohexyl-(4-methylphenyl)methyl] 2-methylbutanoate
CID 59254174
phenyl 3-(cyclohexylamino)-2-[(4-methylphenyl)sulfonyloxymethyl]-3-oxo-2-phenylpropanoate
CID 25180547
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
(3-cyclohexyl-3-phenylpropyl) 4-methylbenzenesulfonate
CID 22225867
1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate
CID 88920688
2-(cyclohexylcarbamoylsulfanyl)ethyl 4-methylbenzenesulfonate
CID 121315186
tert-butyl 2-[(S)-cyclohexyl-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
CID 102169340
(2-isocyano-2-methylpropyl) 4-methylbenzenesulfonate
CID 168756659
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
tert-butyl N-[(cyclohexylamino)-(4-methylphenyl)-oxo-λ6-sulfanylidene]carbamate
CID 46222281
2-[(2-cyclohexyl-2-oxoethyl)amino]ethyl 4-methylbenzenesulfonate
CID 142756885

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?
The IUPAC name of 1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate (CID 58363856) is 1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate.
What is the SMILES notation for 1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate?
The canonical SMILES for 1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate is COC(=O)C(C)(COS(=O)(=O)c1ccc(C)cc1)C(=O)OC(c1ccc(C)cc1)C1CCCCC1.
What is the InChIKey of 1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate?
The InChIKey is NVVOYHAYYCVOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O7S/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/h10-17,21,24H,5-9,18H2,1-4H3.
What are the key properties of 1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate?
1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate has a molecular weight of 502.63 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 58363856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).