[(1R,8S)-4,5-diethyl-11,11-dimethyl-6-(trifluoromethylsulfonyloxy)-10,12-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraen-3-yl] 4-methylbenzenesulfonate

C26H27F3O8S2 — CID 132542290

IUPAC[(1R,8S)-4,5-diethyl-11,11-dimethyl-6-(trifluoromethylsulfonyloxy)-10,12-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraen-3-yl] 4-methylbenzenesulfonate
SMILESCCc1c(CC)c(OS(=O)(=O)c2ccc(C)cc2)c2c(c1OS(=O)(=O)C(F)(F)F)[C@@H]1C[C@H]2C2=C1OC(C)(C)O2
InChIInChI=1S/C26H27F3O8S2/c1-6-15-16(7-2)22(37-39(32,33)26(27,28)29)20-18-12-17(23-24(18)35-25(4,5)34-23)19(20)21(15)36-38(30,31)14-10-8-13(3)9-11-14/h8-11,17-18H,6-7,12H2,1-5H3/t17-,18+/m1/s1
InChIKeyVEWAQKWSTUVXDB-MSOLQXFVSA-N
MW588.62 g/mol
LogP5.69
Rot. Bonds7

About [(1R,8S)-4,5-diethyl-11,11-dimethyl-6-(trifluoromethylsulfonyloxy)-10,12-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraen-3-yl] 4-methylbenzenesulfonate

[(1R,8S)-4,5-diethyl-11,11-dimethyl-6-(trifluoromethylsulfonyloxy)-10,12-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraen-3-yl] 4-methylbenzenesulfonate (PubChem CID 132542290) has the molecular formula C26H27F3O8S2 and a molecular weight of 588.62 g/mol. Its IUPAC name is [(1R,8S)-4,5-diethyl-11,11-dimethyl-6-(trifluoromethylsulfonyloxy)-10,12-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraen-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,8S)-4,5-diethyl-11,11-dimethyl-6-(trifluoromethylsulfonyloxy)-10,12-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraen-3-yl] 4-methylbenzenesulfonate
PubChem CID132542290
Molecular FormulaC26H27F3O8S2
Molecular Weight588.62 g/mol
Exact Mass588.11
IUPAC Name[(1R,8S)-4,5-diethyl-11,11-dimethyl-6-(trifluoromethylsulfonyloxy)-10,12-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraen-3-yl] 4-methylbenzenesulfonate
SMILESCCc1c(CC)c(OS(=O)(=O)c2ccc(C)cc2)c2c(c1OS(=O)(=O)C(F)(F)F)[C@@H]1C[C@H]2C2=C1OC(C)(C)O2
InChIInChI=1S/C26H27F3O8S2/c1-6-15-16(7-2)22(37-39(32,33)26(27,28)29)20-18-12-17(23-24(18)35-25(4,5)34-23)19(20)21(15)36-38(30,31)14-10-8-13(3)9-11-14/h8-11,17-18H,6-7,12H2,1-5H3/t17-,18+/m1/s1
InChIKeyVEWAQKWSTUVXDB-MSOLQXFVSA-N
XLogP5.69
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.62
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(1R,8S)-4,5-diethyl-11,11-dimethyl-6-(trifluoromethylsulfonyloxy)-10,12-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraen-3-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

4-methyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]hex-4-enoic acid
CID 54009126
methyl 2-[2-methyl-3-[[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]methyl]cyclopent-2-en-1-yl]acetate
CID 19437163
3-methyl-2-[(E)-3-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]prop-1-enyl]benzoate
CID 19425496
(4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate
CID 87356365
methyl (E)-3,4-dimethyl-6-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]hex-4-enoate
CID 86748921
(6-ethyl-1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
CID 2786026
[(2R,3R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate
CID 101021784
[(2R,3S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 4-methylbenzenesulfonate
CID 102318044
(2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate
CID 22726286
[3-chloro-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enyl] 4-methylbenzenesulfonate
CID 85346417
[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599077
[1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate
CID 118161597

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-4,5-diethyl-11,11-dimethyl-6-(trifluoromethylsulfonyloxy)-10,12-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraen-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,8S)-4,5-diethyl-11,11-dimethyl-6-(trifluoromethylsulfonyloxy)-10,12-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraen-3-yl] 4-methylbenzenesulfonate (CID 132542290) is [(1R,8S)-4,5-diethyl-11,11-dimethyl-6-(trifluoromethylsulfonyloxy)-10,12-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraen-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,8S)-4,5-diethyl-11,11-dimethyl-6-(trifluoromethylsulfonyloxy)-10,12-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraen-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,8S)-4,5-diethyl-11,11-dimethyl-6-(trifluoromethylsulfonyloxy)-10,12-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraen-3-yl] 4-methylbenzenesulfonate is CCc1c(CC)c(OS(=O)(=O)c2ccc(C)cc2)c2c(c1OS(=O)(=O)C(F)(F)F)[C@@H]1C[C@H]2C2=C1OC(C)(C)O2.
What is the InChIKey of [(1R,8S)-4,5-diethyl-11,11-dimethyl-6-(trifluoromethylsulfonyloxy)-10,12-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraen-3-yl] 4-methylbenzenesulfonate?
The InChIKey is VEWAQKWSTUVXDB-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H27F3O8S2/c1-6-15-16(7-2)22(37-39(32,33)26(27,28)29)20-18-12-17(23-24(18)35-25(4,5)34-23)19(20)21(15)36-38(30,31)14-10-8-13(3)9-11-14/h8-11,17-18H,6-7,12H2,1-5H3/t17-,18+/m1/s1.
What are the key properties of [(1R,8S)-4,5-diethyl-11,11-dimethyl-6-(trifluoromethylsulfonyloxy)-10,12-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraen-3-yl] 4-methylbenzenesulfonate?
[(1R,8S)-4,5-diethyl-11,11-dimethyl-6-(trifluoromethylsulfonyloxy)-10,12-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraen-3-yl] 4-methylbenzenesulfonate has a molecular weight of 588.62 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-4,5-diethyl-11,11-dimethyl-6-(trifluoromethylsulfonyloxy)-10,12-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6,9(13)-tetraen-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 132542290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).