6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one

C17H23O5P — CID 59794479

IUPAC6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CP(C)(C)=O)C(=O)OC2
InChIInChI=1S/C17H23O5P/c1-10(9-23(4,5)20)6-7-12-15(18)14-13(8-22-17(14)19)11(2)16(12)21-3/h6,18H,7-9H2,1-5H3/b10-6+
InChIKeyOSVZFEWLXFRWNU-UXBLZVDNSA-N
MW338.34 g/mol
LogP3.49
Rot. Bonds5

About 6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one

6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one (PubChem CID 59794479) has the molecular formula C17H23O5P and a molecular weight of 338.34 g/mol. Its IUPAC name is 6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
PubChem CID59794479
Molecular FormulaC17H23O5P
Molecular Weight338.34 g/mol
Exact Mass338.13
IUPAC Name6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CP(C)(C)=O)C(=O)OC2
InChIInChI=1S/C17H23O5P/c1-10(9-23(4,5)20)6-7-12-15(18)14-13(8-22-17(14)19)11(2)16(12)21-3/h6,18H,7-9H2,1-5H3/b10-6+
InChIKeyOSVZFEWLXFRWNU-UXBLZVDNSA-N
XLogP3.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one (CID 59794479) is 6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one is COc1c(C)c2c(c(O)c1C/C=C(\C)CP(C)(C)=O)C(=O)OC2.
What is the InChIKey of 6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is OSVZFEWLXFRWNU-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H23O5P/c1-10(9-23(4,5)20)6-7-12-15(18)14-13(8-22-17(14)19)11(2)16(12)21-3/h6,18H,7-9H2,1-5H3/b10-6+.
What are the key properties of 6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one?
6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 338.34 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 59794479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).