[4-[3-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate

C26H28O8S — CID 21049216

IUPAC[4-[3-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(O)c1-c1ccc(OCC=C(C)C)c(O)c1
InChIInChI=1S/C26H28O8S/c1-16(2)12-13-33-22-11-8-18(14-21(22)27)24-23(31-3)15-20(26(32-4)25(24)28)17-6-9-19(10-7-17)34-35(5,29)30/h6-12,14-15,27-28H,13H2,1-5H3
InChIKeyDWVQASSGICLVLI-UHFFFAOYSA-N
MW500.57 g/mol
LogP5.13
Rot. Bonds9

About [4-[3-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate

[4-[3-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate (PubChem CID 21049216) has the molecular formula C26H28O8S and a molecular weight of 500.57 g/mol. Its IUPAC name is [4-[3-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[3-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate
PubChem CID21049216
Molecular FormulaC26H28O8S
Molecular Weight500.57 g/mol
Exact Mass500.15
IUPAC Name[4-[3-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate
SMILESCOc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(O)c1-c1ccc(OCC=C(C)C)c(O)c1
InChIInChI=1S/C26H28O8S/c1-16(2)12-13-33-22-11-8-18(14-21(22)27)24-23(31-3)15-20(26(32-4)25(24)28)17-6-9-19(10-7-17)34-35(5,29)30/h6-12,14-15,27-28H,13H2,1-5H3
InChIKeyDWVQASSGICLVLI-UHFFFAOYSA-N
XLogP5.13
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[3-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate (CID 21049216) is [4-[3-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[3-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[3-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate is COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(O)c1-c1ccc(OCC=C(C)C)c(O)c1.
What is the InChIKey of [4-[3-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate?
The InChIKey is DWVQASSGICLVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O8S/c1-16(2)12-13-33-22-11-8-18(14-21(22)27)24-23(31-3)15-20(26(32-4)25(24)28)17-6-9-19(10-7-17)34-35(5,29)30/h6-12,14-15,27-28H,13H2,1-5H3.
What are the key properties of [4-[3-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate?
[4-[3-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate has a molecular weight of 500.57 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-hydroxy-4-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 21049216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).