methyl 2-hydroxy-4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate

C24H24O7 — CID 156581127

IUPACmethyl 2-hydroxy-4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
SMILESCOC(=O)C1(O)OC(=O)C(Cc2ccc(O)c(CC=C(C)C)c2)=C1c1ccc(O)cc1
InChIInChI=1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-20(17)26)13-19-21(16-7-9-18(25)10-8-16)24(29,23(28)30-3)31-22(19)27/h4-5,7-12,25-26,29H,6,13H2,1-3H3
InChIKeyPIDUNMNCDVJCLM-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.02
Rot. Bonds6

About methyl 2-hydroxy-4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate

methyl 2-hydroxy-4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate (PubChem CID 156581127) has the molecular formula C24H24O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is methyl 2-hydroxy-4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
PubChem CID156581127
Molecular FormulaC24H24O7
Molecular Weight424.45 g/mol
Exact Mass424.15
IUPAC Namemethyl 2-hydroxy-4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
SMILESCOC(=O)C1(O)OC(=O)C(Cc2ccc(O)c(CC=C(C)C)c2)=C1c1ccc(O)cc1
InChIInChI=1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-20(17)26)13-19-21(16-7-9-18(25)10-8-16)24(29,23(28)30-3)31-22(19)27/h4-5,7-12,25-26,29H,6,13H2,1-3H3
InChIKeyPIDUNMNCDVJCLM-UHFFFAOYSA-N
XLogP3.02
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 methyl 2-hydroxy-4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate?
The IUPAC name of methyl 2-hydroxy-4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate (CID 156581127) is methyl 2-hydroxy-4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate?
The canonical SMILES for methyl 2-hydroxy-4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate is COC(=O)C1(O)OC(=O)C(Cc2ccc(O)c(CC=C(C)C)c2)=C1c1ccc(O)cc1.
What is the InChIKey of methyl 2-hydroxy-4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate?
The InChIKey is PIDUNMNCDVJCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-20(17)26)13-19-21(16-7-9-18(25)10-8-16)24(29,23(28)30-3)31-22(19)27/h4-5,7-12,25-26,29H,6,13H2,1-3H3.
What are the key properties of methyl 2-hydroxy-4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate?
methyl 2-hydroxy-4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate has a molecular weight of 424.45 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate is sourced from PubChem (CID 156581127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).