5-(6-hydroxy-3-methylhex-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carbaldehyde

C18H22O5 — CID 123673359

IUPAC5-(6-hydroxy-3-methylhex-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carbaldehyde
SMILESCOc1c(C)c2c(c(C=O)c1CC=C(C)CCCO)C(=O)OC2
InChIInChI=1S/C18H22O5/c1-11(5-4-8-19)6-7-13-14(9-20)16-15(10-23-18(16)21)12(2)17(13)22-3/h6,9,19H,4-5,7-8,10H2,1-3H3
InChIKeyQOYPAACBDBCDLR-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.75
Rot. Bonds7

About 5-(6-hydroxy-3-methylhex-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carbaldehyde

5-(6-hydroxy-3-methylhex-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carbaldehyde (PubChem CID 123673359) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 5-(6-hydroxy-3-methylhex-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name5-(6-hydroxy-3-methylhex-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carbaldehyde
PubChem CID123673359
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name5-(6-hydroxy-3-methylhex-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carbaldehyde
SMILESCOc1c(C)c2c(c(C=O)c1CC=C(C)CCCO)C(=O)OC2
InChIInChI=1S/C18H22O5/c1-11(5-4-8-19)6-7-13-14(9-20)16-15(10-23-18(16)21)12(2)17(13)22-3/h6,9,19H,4-5,7-8,10H2,1-3H3
InChIKeyQOYPAACBDBCDLR-UHFFFAOYSA-N
XLogP2.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6-hydroxy-3-methylhex-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carbaldehyde?
The IUPAC name of 5-(6-hydroxy-3-methylhex-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carbaldehyde (CID 123673359) is 5-(6-hydroxy-3-methylhex-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carbaldehyde.
What is the SMILES notation for 5-(6-hydroxy-3-methylhex-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carbaldehyde?
The canonical SMILES for 5-(6-hydroxy-3-methylhex-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carbaldehyde is COc1c(C)c2c(c(C=O)c1CC=C(C)CCCO)C(=O)OC2.
What is the InChIKey of 5-(6-hydroxy-3-methylhex-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carbaldehyde?
The InChIKey is QOYPAACBDBCDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-11(5-4-8-19)6-7-13-14(9-20)16-15(10-23-18(16)21)12(2)17(13)22-3/h6,9,19H,4-5,7-8,10H2,1-3H3.
What are the key properties of 5-(6-hydroxy-3-methylhex-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carbaldehyde?
5-(6-hydroxy-3-methylhex-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carbaldehyde has a molecular weight of 318.37 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-hydroxy-3-methylhex-2-enyl)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carbaldehyde is sourced from PubChem (CID 123673359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).