2-(2,4-dihydroxyphenyl)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enyl)-6-methoxy-1-benzofuran-3-carbaldehyde

C21H20O7 — CID 25157570

IUPAC2-(2,4-dihydroxyphenyl)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enyl)-6-methoxy-1-benzofuran-3-carbaldehyde
SMILESC=C(C)C(O)Cc1c(OC)cc2oc(-c3ccc(O)cc3O)c(C=O)c2c1O
InChIInChI=1S/C21H20O7/c1-10(2)15(24)7-13-17(27-3)8-18-19(20(13)26)14(9-22)21(28-18)12-5-4-11(23)6-16(12)25/h4-6,8-9,15,23-26H,1,7H2,2-3H3
InChIKeyLFBBNFBRFZEDJG-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.52
Rot. Bonds6

About 2-(2,4-dihydroxyphenyl)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enyl)-6-methoxy-1-benzofuran-3-carbaldehyde

2-(2,4-dihydroxyphenyl)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enyl)-6-methoxy-1-benzofuran-3-carbaldehyde (PubChem CID 25157570) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is 2-(2,4-dihydroxyphenyl)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enyl)-6-methoxy-1-benzofuran-3-carbaldehyde.

Molecular Properties

Compound Name2-(2,4-dihydroxyphenyl)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enyl)-6-methoxy-1-benzofuran-3-carbaldehyde
PubChem CID25157570
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name2-(2,4-dihydroxyphenyl)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enyl)-6-methoxy-1-benzofuran-3-carbaldehyde
SMILESC=C(C)C(O)Cc1c(OC)cc2oc(-c3ccc(O)cc3O)c(C=O)c2c1O
InChIInChI=1S/C21H20O7/c1-10(2)15(24)7-13-17(27-3)8-18-19(20(13)26)14(9-22)21(28-18)12-5-4-11(23)6-16(12)25/h4-6,8-9,15,23-26H,1,7H2,2-3H3
InChIKeyLFBBNFBRFZEDJG-UHFFFAOYSA-N
XLogP3.52
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 2-(2,4-dihydroxyphenyl)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enyl)-6-methoxy-1-benzofuran-3-carbaldehyde?
The IUPAC name of 2-(2,4-dihydroxyphenyl)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enyl)-6-methoxy-1-benzofuran-3-carbaldehyde (CID 25157570) is 2-(2,4-dihydroxyphenyl)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enyl)-6-methoxy-1-benzofuran-3-carbaldehyde.
What is the SMILES notation for 2-(2,4-dihydroxyphenyl)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enyl)-6-methoxy-1-benzofuran-3-carbaldehyde?
The canonical SMILES for 2-(2,4-dihydroxyphenyl)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enyl)-6-methoxy-1-benzofuran-3-carbaldehyde is C=C(C)C(O)Cc1c(OC)cc2oc(-c3ccc(O)cc3O)c(C=O)c2c1O.
What is the InChIKey of 2-(2,4-dihydroxyphenyl)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enyl)-6-methoxy-1-benzofuran-3-carbaldehyde?
The InChIKey is LFBBNFBRFZEDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-10(2)15(24)7-13-17(27-3)8-18-19(20(13)26)14(9-22)21(28-18)12-5-4-11(23)6-16(12)25/h4-6,8-9,15,23-26H,1,7H2,2-3H3.
What are the key properties of 2-(2,4-dihydroxyphenyl)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enyl)-6-methoxy-1-benzofuran-3-carbaldehyde?
2-(2,4-dihydroxyphenyl)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enyl)-6-methoxy-1-benzofuran-3-carbaldehyde has a molecular weight of 384.38 g/mol, XLogP of 3.52, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dihydroxyphenyl)-4-hydroxy-5-(2-hydroxy-3-methylbut-3-enyl)-6-methoxy-1-benzofuran-3-carbaldehyde is sourced from PubChem (CID 25157570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).