[5-[(2E)-4-hydroxy-3-methylhexa-2,5-dienyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 4-methylbenzenesulfonate

C24H26O7S — CID 22858954

IUPAC[5-[(2E)-4-hydroxy-3-methylhexa-2,5-dienyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 4-methylbenzenesulfonate
SMILESC=CC(O)/C(C)=C/Cc1c(OC)c(C)c2c(c1OS(=O)(=O)c1ccc(C)cc1)C(=O)OC2
InChIInChI=1S/C24H26O7S/c1-6-20(25)15(3)9-12-18-22(29-5)16(4)19-13-30-24(26)21(19)23(18)31-32(27,28)17-10-7-14(2)8-11-17/h6-11,20,25H,1,12-13H2,2-5H3/b15-9+
InChIKeySPLGOZMLBHPRAE-OQLLNIDSSA-N
MW458.53 g/mol
LogP3.79
Rot. Bonds8

About [5-[(2E)-4-hydroxy-3-methylhexa-2,5-dienyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 4-methylbenzenesulfonate

[5-[(2E)-4-hydroxy-3-methylhexa-2,5-dienyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 4-methylbenzenesulfonate (PubChem CID 22858954) has the molecular formula C24H26O7S and a molecular weight of 458.53 g/mol. Its IUPAC name is [5-[(2E)-4-hydroxy-3-methylhexa-2,5-dienyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-[(2E)-4-hydroxy-3-methylhexa-2,5-dienyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 4-methylbenzenesulfonate
PubChem CID22858954
Molecular FormulaC24H26O7S
Molecular Weight458.53 g/mol
Exact Mass458.14
IUPAC Name[5-[(2E)-4-hydroxy-3-methylhexa-2,5-dienyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 4-methylbenzenesulfonate
SMILESC=CC(O)/C(C)=C/Cc1c(OC)c(C)c2c(c1OS(=O)(=O)c1ccc(C)cc1)C(=O)OC2
InChIInChI=1S/C24H26O7S/c1-6-20(25)15(3)9-12-18-22(29-5)16(4)19-13-30-24(26)21(19)23(18)31-32(27,28)17-10-7-14(2)8-11-17/h6-11,20,25H,1,12-13H2,2-5H3/b15-9+
InChIKeySPLGOZMLBHPRAE-OQLLNIDSSA-N
XLogP3.79
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [5-[(2E)-4-hydroxy-3-methylhexa-2,5-dienyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [5-[(2E)-4-hydroxy-3-methylhexa-2,5-dienyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 4-methylbenzenesulfonate (CID 22858954) is [5-[(2E)-4-hydroxy-3-methylhexa-2,5-dienyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-[(2E)-4-hydroxy-3-methylhexa-2,5-dienyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-[(2E)-4-hydroxy-3-methylhexa-2,5-dienyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 4-methylbenzenesulfonate is C=CC(O)/C(C)=C/Cc1c(OC)c(C)c2c(c1OS(=O)(=O)c1ccc(C)cc1)C(=O)OC2.
What is the InChIKey of [5-[(2E)-4-hydroxy-3-methylhexa-2,5-dienyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 4-methylbenzenesulfonate?
The InChIKey is SPLGOZMLBHPRAE-OQLLNIDSSA-N. The full InChI is InChI=1S/C24H26O7S/c1-6-20(25)15(3)9-12-18-22(29-5)16(4)19-13-30-24(26)21(19)23(18)31-32(27,28)17-10-7-14(2)8-11-17/h6-11,20,25H,1,12-13H2,2-5H3/b15-9+.
What are the key properties of [5-[(2E)-4-hydroxy-3-methylhexa-2,5-dienyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 4-methylbenzenesulfonate?
[5-[(2E)-4-hydroxy-3-methylhexa-2,5-dienyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 4-methylbenzenesulfonate has a molecular weight of 458.53 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2E)-4-hydroxy-3-methylhexa-2,5-dienyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 22858954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).