2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid

C26H28O8S — CID 18987779

IUPAC2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid
SMILESCOc1c(C)c2c(c(OS(=O)(=O)c3ccc(C)cc3)c1CC1=C(C)C(CC(=O)O)CC1)C(=O)OC2
InChIInChI=1S/C26H28O8S/c1-14-5-9-19(10-6-14)35(30,31)34-25-20(11-17-7-8-18(15(17)2)12-22(27)28)24(32-4)16(3)21-13-33-26(29)23(21)25/h5-6,9-10,18H,7-8,11-13H2,1-4H3,(H,27,28)
InChIKeyVCEHJLWUNWHVMT-UHFFFAOYSA-N
MW500.57 g/mol
LogP4.49
Rot. Bonds8

About 2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid

2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid (PubChem CID 18987779) has the molecular formula C26H28O8S and a molecular weight of 500.57 g/mol. Its IUPAC name is 2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid
PubChem CID18987779
Molecular FormulaC26H28O8S
Molecular Weight500.57 g/mol
Exact Mass500.15
IUPAC Name2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid
SMILESCOc1c(C)c2c(c(OS(=O)(=O)c3ccc(C)cc3)c1CC1=C(C)C(CC(=O)O)CC1)C(=O)OC2
InChIInChI=1S/C26H28O8S/c1-14-5-9-19(10-6-14)35(30,31)34-25-20(11-17-7-8-18(15(17)2)12-22(27)28)24(32-4)16(3)21-13-33-26(29)23(21)25/h5-6,9-10,18H,7-8,11-13H2,1-4H3,(H,27,28)
InChIKeyVCEHJLWUNWHVMT-UHFFFAOYSA-N
XLogP4.49
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.49
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 2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid?
The IUPAC name of 2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid (CID 18987779) is 2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid is COc1c(C)c2c(c(OS(=O)(=O)c3ccc(C)cc3)c1CC1=C(C)C(CC(=O)O)CC1)C(=O)OC2.
What is the InChIKey of 2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid?
The InChIKey is VCEHJLWUNWHVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O8S/c1-14-5-9-19(10-6-14)35(30,31)34-25-20(11-17-7-8-18(15(17)2)12-22(27)28)24(32-4)16(3)21-13-33-26(29)23(21)25/h5-6,9-10,18H,7-8,11-13H2,1-4H3,(H,27,28).
What are the key properties of 2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid?
2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid has a molecular weight of 500.57 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[6-methoxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]methyl]-2-methylcyclopent-2-en-1-yl]acetic acid is sourced from PubChem (CID 18987779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).