[4-[3-[4-[(E)-2-(4-hydroxyoxan-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]oxan-4-ol

C59H78BF3O9S — CID 158898205

IUPAC[4-[3-[4-[(E)-2-(4-hydroxyoxan-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]oxan-4-ol
SMILESCCC(CC)(c1ccc(/C=C/C2(O)CCOCC2)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.CCC(CC)(c1ccc(/C=C/C2(O)CCOCC2)c(C)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/C32H45BO4.C27H33F3O5S/c1-9-32(10-2,26-12-11-25(23(3)21-26)15-16-31(34)17-19-35-20-18-31)27-13-14-28(24(4)22-27)33-36-29(5,6)30(7,8)37-33;1-5-26(6-2,23-9-10-24(20(4)18-23)35-36(32,33)27(28,29)30)22-8-7-21(19(3)17-22)11-12-25(31)13-15-34-16-14-25/h11-16,21-22,34H,9-10,17-20H2,1-8H3;7-12,17-18,31H,5-6,13-16H2,1-4H3/b16-15+;12-11+
InChIKeyJFCIYMKWJDVWCF-XJMDGNIDSA-N
MW1031.14 g/mol
LogP12.46
Rot. Bonds15

About [4-[3-[4-[(E)-2-(4-hydroxyoxan-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]oxan-4-ol

[4-[3-[4-[(E)-2-(4-hydroxyoxan-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]oxan-4-ol (PubChem CID 158898205) has the molecular formula C59H78BF3O9S and a molecular weight of 1031.14 g/mol. Its IUPAC name is [4-[3-[4-[(E)-2-(4-hydroxyoxan-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]oxan-4-ol.

Molecular Properties

Compound Name[4-[3-[4-[(E)-2-(4-hydroxyoxan-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]oxan-4-ol
PubChem CID158898205
Molecular FormulaC59H78BF3O9S
Molecular Weight1031.14 g/mol
Exact Mass1030.54
IUPAC Name[4-[3-[4-[(E)-2-(4-hydroxyoxan-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]oxan-4-ol
SMILESCCC(CC)(c1ccc(/C=C/C2(O)CCOCC2)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.CCC(CC)(c1ccc(/C=C/C2(O)CCOCC2)c(C)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/C32H45BO4.C27H33F3O5S/c1-9-32(10-2,26-12-11-25(23(3)21-26)15-16-31(34)17-19-35-20-18-31)27-13-14-28(24(4)22-27)33-36-29(5,6)30(7,8)37-33;1-5-26(6-2,23-9-10-24(20(4)18-23)35-36(32,33)27(28,29)30)22-8-7-21(19(3)17-22)11-12-25(31)13-15-34-16-14-25/h11-16,21-22,34H,9-10,17-20H2,1-8H3;7-12,17-18,31H,5-6,13-16H2,1-4H3/b16-15+;12-11+
InChIKeyJFCIYMKWJDVWCF-XJMDGNIDSA-N
XLogP12.46
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.14
LogP ≤ 512.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[3-[4-[(E)-2-(4-hydroxyoxan-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]oxan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[(E)-2-(4-hydroxyoxan-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]oxan-4-ol?
The IUPAC name of [4-[3-[4-[(E)-2-(4-hydroxyoxan-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]oxan-4-ol (CID 158898205) is [4-[3-[4-[(E)-2-(4-hydroxyoxan-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]oxan-4-ol.
What is the SMILES notation for [4-[3-[4-[(E)-2-(4-hydroxyoxan-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]oxan-4-ol?
The canonical SMILES for [4-[3-[4-[(E)-2-(4-hydroxyoxan-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]oxan-4-ol is CCC(CC)(c1ccc(/C=C/C2(O)CCOCC2)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.CCC(CC)(c1ccc(/C=C/C2(O)CCOCC2)c(C)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1.
What is the InChIKey of [4-[3-[4-[(E)-2-(4-hydroxyoxan-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]oxan-4-ol?
The InChIKey is JFCIYMKWJDVWCF-XJMDGNIDSA-N. The full InChI is InChI=1S/C32H45BO4.C27H33F3O5S/c1-9-32(10-2,26-12-11-25(23(3)21-26)15-16-31(34)17-19-35-20-18-31)27-13-14-28(24(4)22-27)33-36-29(5,6)30(7,8)37-33;1-5-26(6-2,23-9-10-24(20(4)18-23)35-36(32,33)27(28,29)30)22-8-7-21(19(3)17-22)11-12-25(31)13-15-34-16-14-25/h11-16,21-22,34H,9-10,17-20H2,1-8H3;7-12,17-18,31H,5-6,13-16H2,1-4H3/b16-15+;12-11+.
What are the key properties of [4-[3-[4-[(E)-2-(4-hydroxyoxan-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]oxan-4-ol?
[4-[3-[4-[(E)-2-(4-hydroxyoxan-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]oxan-4-ol has a molecular weight of 1031.14 g/mol, XLogP of 12.46, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[(E)-2-(4-hydroxyoxan-4-yl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]oxan-4-ol is sourced from PubChem (CID 158898205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).