[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;1-[(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]cyclopentan-1-ol

C59H78BF3O7S — CID 160941540

IUPAC[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;1-[(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]cyclopentan-1-ol
SMILESCCC(CC)(c1ccc(/C=C/C2(O)CCCC2)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.CCC(CC)(c1ccc(/C=C/C2(O)CCCC2)c(C)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/C32H45BO3.C27H33F3O4S/c1-9-32(10-2,26-14-13-25(23(3)21-26)17-20-31(34)18-11-12-19-31)27-15-16-28(24(4)22-27)33-35-29(5,6)30(7,8)36-33;1-5-26(6-2,23-11-12-24(20(4)18-23)34-35(32,33)27(28,29)30)22-10-9-21(19(3)17-22)13-16-25(31)14-7-8-15-25/h13-17,20-22,34H,9-12,18-19H2,1-8H3;9-13,16-18,31H,5-8,14-15H2,1-4H3/b20-17+;16-13+
InChIKeySUOLWULPKMDCBA-KROFXGTESA-N
MW999.14 g/mol
LogP13.98
Rot. Bonds15

About [4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;1-[(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]cyclopentan-1-ol

[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;1-[(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]cyclopentan-1-ol (PubChem CID 160941540) has the molecular formula C59H78BF3O7S and a molecular weight of 999.14 g/mol. Its IUPAC name is [4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;1-[(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]cyclopentan-1-ol.

Molecular Properties

Compound Name[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;1-[(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]cyclopentan-1-ol
PubChem CID160941540
Molecular FormulaC59H78BF3O7S
Molecular Weight999.14 g/mol
Exact Mass998.55
IUPAC Name[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;1-[(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]cyclopentan-1-ol
SMILESCCC(CC)(c1ccc(/C=C/C2(O)CCCC2)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.CCC(CC)(c1ccc(/C=C/C2(O)CCCC2)c(C)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/C32H45BO3.C27H33F3O4S/c1-9-32(10-2,26-14-13-25(23(3)21-26)17-20-31(34)18-11-12-19-31)27-15-16-28(24(4)22-27)33-35-29(5,6)30(7,8)36-33;1-5-26(6-2,23-11-12-24(20(4)18-23)34-35(32,33)27(28,29)30)22-10-9-21(19(3)17-22)13-16-25(31)14-7-8-15-25/h13-17,20-22,34H,9-12,18-19H2,1-8H3;9-13,16-18,31H,5-8,14-15H2,1-4H3/b20-17+;16-13+
InChIKeySUOLWULPKMDCBA-KROFXGTESA-N
XLogP13.98
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.14
LogP ≤ 513.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;1-[(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]cyclopentan-1-ol?
The IUPAC name of [4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;1-[(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]cyclopentan-1-ol (CID 160941540) is [4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;1-[(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]cyclopentan-1-ol.
What is the SMILES notation for [4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;1-[(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]cyclopentan-1-ol?
The canonical SMILES for [4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;1-[(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]cyclopentan-1-ol is CCC(CC)(c1ccc(/C=C/C2(O)CCCC2)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.CCC(CC)(c1ccc(/C=C/C2(O)CCCC2)c(C)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1.
What is the InChIKey of [4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;1-[(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]cyclopentan-1-ol?
The InChIKey is SUOLWULPKMDCBA-KROFXGTESA-N. The full InChI is InChI=1S/C32H45BO3.C27H33F3O4S/c1-9-32(10-2,26-14-13-25(23(3)21-26)17-20-31(34)18-11-12-19-31)27-15-16-28(24(4)22-27)33-35-29(5,6)30(7,8)36-33;1-5-26(6-2,23-11-12-24(20(4)18-23)34-35(32,33)27(28,29)30)22-10-9-21(19(3)17-22)13-16-25(31)14-7-8-15-25/h13-17,20-22,34H,9-12,18-19H2,1-8H3;9-13,16-18,31H,5-8,14-15H2,1-4H3/b20-17+;16-13+.
What are the key properties of [4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;1-[(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]cyclopentan-1-ol?
[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;1-[(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]cyclopentan-1-ol has a molecular weight of 999.14 g/mol, XLogP of 13.98, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;1-[(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]cyclopentan-1-ol is sourced from PubChem (CID 160941540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).