[5-[4-(4-hydroxyphenyl)-3,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate

C26H28O5S — CID 58863984

IUPAC[5-[4-(4-hydroxyphenyl)-3,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
SMILESCC(C)=CCOc1ccc(-c2cc(C)c(-c3ccc(O)cc3)c(C)c2)cc1OS(C)(=O)=O
InChIInChI=1S/C26H28O5S/c1-17(2)12-13-30-24-11-8-21(16-25(24)31-32(5,28)29)22-14-18(3)26(19(4)15-22)20-6-9-23(27)10-7-20/h6-12,14-16,27H,13H2,1-5H3
InChIKeyDSNQHRVEWMXQPI-UHFFFAOYSA-N
MW452.57 g/mol
LogP6.03
Rot. Bonds7

About [5-[4-(4-hydroxyphenyl)-3,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate

[5-[4-(4-hydroxyphenyl)-3,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate (PubChem CID 58863984) has the molecular formula C26H28O5S and a molecular weight of 452.57 g/mol. Its IUPAC name is [5-[4-(4-hydroxyphenyl)-3,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[4-(4-hydroxyphenyl)-3,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
PubChem CID58863984
Molecular FormulaC26H28O5S
Molecular Weight452.57 g/mol
Exact Mass452.17
IUPAC Name[5-[4-(4-hydroxyphenyl)-3,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
SMILESCC(C)=CCOc1ccc(-c2cc(C)c(-c3ccc(O)cc3)c(C)c2)cc1OS(C)(=O)=O
InChIInChI=1S/C26H28O5S/c1-17(2)12-13-30-24-11-8-21(16-25(24)31-32(5,28)29)22-14-18(3)26(19(4)15-22)20-6-9-23(27)10-7-20/h6-12,14-16,27H,13H2,1-5H3
InChIKeyDSNQHRVEWMXQPI-UHFFFAOYSA-N
XLogP6.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(+)-Isolariciresinol
CID 160521
Riccardin D
CID 11510446
Riccardin C
CID 10070992
8-(4-Hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 14681584
3-(5'-{[3,4-Bis(Hydroxymethyl)benzyl]oxy}-2'-Ethyl-2-Propylbiphenyl-4-Yl)pentan-3-Ol
CID 10174128
Guaiacin
CID 11724027
4-[4-(4-Hydroxyphenyl)-2,3-bis(methoxymethoxy)-5,6-dimethylphenyl]phenol
CID 70695837
(3-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-2-methylphenyl)methanol
CID 117941832
Isolariciresinol (6CI); (+)-Cyclolariciresinol; (+)-Isolariciresinol; Isolariciresinol, (+)-;-Conidendryl alcohol
CID 4177125
(-)-Isolariciresinol
CID 1023563
14-Oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-3,16,24-triol
CID 14132199
Riccardin C derivative, 19a
CID 10528213

Frequently Asked Questions

What is the IUPAC name of [5-[4-(4-hydroxyphenyl)-3,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate?
The IUPAC name of [5-[4-(4-hydroxyphenyl)-3,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate (CID 58863984) is [5-[4-(4-hydroxyphenyl)-3,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate.
What is the SMILES notation for [5-[4-(4-hydroxyphenyl)-3,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate?
The canonical SMILES for [5-[4-(4-hydroxyphenyl)-3,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate is CC(C)=CCOc1ccc(-c2cc(C)c(-c3ccc(O)cc3)c(C)c2)cc1OS(C)(=O)=O.
What is the InChIKey of [5-[4-(4-hydroxyphenyl)-3,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate?
The InChIKey is DSNQHRVEWMXQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O5S/c1-17(2)12-13-30-24-11-8-21(16-25(24)31-32(5,28)29)22-14-18(3)26(19(4)15-22)20-6-9-23(27)10-7-20/h6-12,14-16,27H,13H2,1-5H3.
What are the key properties of [5-[4-(4-hydroxyphenyl)-3,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate?
[5-[4-(4-hydroxyphenyl)-3,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate has a molecular weight of 452.57 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(4-hydroxyphenyl)-3,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate is sourced from PubChem (CID 58863984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).