3-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)furan-2,5-dione

C22H20O5 — CID 46930026

IUPAC3-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)furan-2,5-dione
SMILESCC(C)=CCc1cc(CC2=C(c3ccc(O)cc3)C(=O)OC2=O)ccc1O
InChIInChI=1S/C22H20O5/c1-13(2)3-5-16-11-14(4-10-19(16)24)12-18-20(22(26)27-21(18)25)15-6-8-17(23)9-7-15/h3-4,6-11,23-24H,5,12H2,1-2H3
InChIKeyBFDQKBYABNXUJF-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.69
Rot. Bonds5

About 3-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)furan-2,5-dione

3-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)furan-2,5-dione (PubChem CID 46930026) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)furan-2,5-dione.

Molecular Properties

Compound Name3-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)furan-2,5-dione
PubChem CID46930026
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Name3-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)furan-2,5-dione
SMILESCC(C)=CCc1cc(CC2=C(c3ccc(O)cc3)C(=O)OC2=O)ccc1O
InChIInChI=1S/C22H20O5/c1-13(2)3-5-16-11-14(4-10-19(16)24)12-18-20(22(26)27-21(18)25)15-6-8-17(23)9-7-15/h3-4,6-11,23-24H,5,12H2,1-2H3
InChIKeyBFDQKBYABNXUJF-UHFFFAOYSA-N
XLogP3.69
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
CID 156581127
(2Z)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-5-oxofuran-3-olate
CID 25245780
4-(hydroxymethyl)-2-(3-methylbut-2-enyl)phenol
CID 102202688
methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-4-sulfooxyfuran-2-carboxylate
CID 24861908
methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-4-sulfooxyfuran-2-carboxylate
CID 56657570
7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one
CID 11349817
3,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
CID 24825781
(5E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-4-hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one
CID 163196510
3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-methylpropanoic acid
CID 70475803
2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
CID 131837132
methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate
CID 122362384
methyl (2S)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate
CID 38355866

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)furan-2,5-dione?
The IUPAC name of 3-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)furan-2,5-dione (CID 46930026) is 3-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)furan-2,5-dione.
What is the SMILES notation for 3-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)furan-2,5-dione?
The canonical SMILES for 3-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)furan-2,5-dione is CC(C)=CCc1cc(CC2=C(c3ccc(O)cc3)C(=O)OC2=O)ccc1O.
What is the InChIKey of 3-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)furan-2,5-dione?
The InChIKey is BFDQKBYABNXUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5/c1-13(2)3-5-16-11-14(4-10-19(16)24)12-18-20(22(26)27-21(18)25)15-6-8-17(23)9-7-15/h3-4,6-11,23-24H,5,12H2,1-2H3.
What are the key properties of 3-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)furan-2,5-dione?
3-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)furan-2,5-dione has a molecular weight of 364.40 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)furan-2,5-dione is sourced from PubChem (CID 46930026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).