3-(hydroxymethyl)-6-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-4,7-dione

C15H16O5 — CID 621005

IUPAC3-(hydroxymethyl)-6-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-4,7-dione
SMILESCOC1=C(CC=C(C)C)C(=O)c2c(CO)coc2C1=O
InChIInChI=1S/C15H16O5/c1-8(2)4-5-10-12(17)11-9(6-16)7-20-15(11)13(18)14(10)19-3/h4,7,16H,5-6H2,1-3H3
InChIKeyZPXURNHXFPARAR-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.41
Rot. Bonds4

About 3-(hydroxymethyl)-6-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-4,7-dione

3-(hydroxymethyl)-6-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-4,7-dione (PubChem CID 621005) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-(hydroxymethyl)-6-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-4,7-dione.

Molecular Properties

Compound Name3-(hydroxymethyl)-6-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-4,7-dione
PubChem CID621005
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name3-(hydroxymethyl)-6-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-4,7-dione
SMILESCOC1=C(CC=C(C)C)C(=O)c2c(CO)coc2C1=O
InChIInChI=1S/C15H16O5/c1-8(2)4-5-10-12(17)11-9(6-16)7-20-15(11)13(18)14(10)19-3/h4,7,16H,5-6H2,1-3H3
InChIKeyZPXURNHXFPARAR-UHFFFAOYSA-N
XLogP2.41
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-6-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-4,7-dione?
The IUPAC name of 3-(hydroxymethyl)-6-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-4,7-dione (CID 621005) is 3-(hydroxymethyl)-6-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-4,7-dione.
What is the SMILES notation for 3-(hydroxymethyl)-6-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-4,7-dione?
The canonical SMILES for 3-(hydroxymethyl)-6-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-4,7-dione is COC1=C(CC=C(C)C)C(=O)c2c(CO)coc2C1=O.
What is the InChIKey of 3-(hydroxymethyl)-6-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-4,7-dione?
The InChIKey is ZPXURNHXFPARAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-8(2)4-5-10-12(17)11-9(6-16)7-20-15(11)13(18)14(10)19-3/h4,7,16H,5-6H2,1-3H3.
What are the key properties of 3-(hydroxymethyl)-6-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-4,7-dione?
3-(hydroxymethyl)-6-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-4,7-dione has a molecular weight of 276.29 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-6-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-4,7-dione is sourced from PubChem (CID 621005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).