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

C15H18O4 — CID 11118869

IUPAC7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
SMILESCOc1c(C)c2c(c(O)c1CC=C(C)C)C(=O)OC2
InChIInChI=1S/C15H18O4/c1-8(2)5-6-10-13(16)12-11(7-19-15(12)17)9(3)14(10)18-4/h5,16H,6-7H2,1-4H3
InChIKeyNPMVXPUWUHWDSQ-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.89
Rot. Bonds3

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

7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one (PubChem CID 11118869) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
PubChem CID11118869
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
SMILESCOc1c(C)c2c(c(O)c1CC=C(C)C)C(=O)OC2
InChIInChI=1S/C15H18O4/c1-8(2)5-6-10-13(16)12-11(7-19-15(12)17)9(3)14(10)18-4/h5,16H,6-7H2,1-4H3
InChIKeyNPMVXPUWUHWDSQ-UHFFFAOYSA-N
XLogP2.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one?
The IUPAC name of 7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one (CID 11118869) is 7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one is COc1c(C)c2c(c(O)c1CC=C(C)C)C(=O)OC2.
What is the InChIKey of 7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one?
The InChIKey is NPMVXPUWUHWDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-8(2)5-6-10-13(16)12-11(7-19-15(12)17)9(3)14(10)18-4/h5,16H,6-7H2,1-4H3.
What are the key properties of 7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one?
7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one has a molecular weight of 262.30 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 11118869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).