methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-enyl)benzoate

C24H24O10 — CID 162815946

IUPACmethyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-enyl)benzoate
SMILESCOC(=O)c1c(C)cc(OC)c(C=CC(C)=O)c1Oc1c(O)c(C)c(O)c2c1C(OC)OC2=O
InChIInChI=1S/C24H24O10/c1-10-9-14(30-4)13(8-7-11(2)25)20(15(10)22(28)31-5)33-21-17-16(18(26)12(3)19(21)27)23(29)34-24(17)32-6/h7-9,24,26-27H,1-6H3
InChIKeyTVYLNARNSQHLQF-UHFFFAOYSA-N
MW472.45 g/mol
LogP3.72
Rot. Bonds7

About methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-enyl)benzoate

methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-enyl)benzoate (PubChem CID 162815946) has the molecular formula C24H24O10 and a molecular weight of 472.45 g/mol. Its IUPAC name is methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-enyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-enyl)benzoate
PubChem CID162815946
Molecular FormulaC24H24O10
Molecular Weight472.45 g/mol
Exact Mass472.14
IUPAC Namemethyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-enyl)benzoate
SMILESCOC(=O)c1c(C)cc(OC)c(C=CC(C)=O)c1Oc1c(O)c(C)c(O)c2c1C(OC)OC2=O
InChIInChI=1S/C24H24O10/c1-10-9-14(30-4)13(8-7-11(2)25)20(15(10)22(28)31-5)33-21-17-16(18(26)12(3)19(21)27)23(29)34-24(17)32-6/h7-9,24,26-27H,1-6H3
InChIKeyTVYLNARNSQHLQF-UHFFFAOYSA-N
XLogP3.72
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-enyl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

(17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
CID 162999791
(3S)-5,6,7-trihydroxy-3-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 163065491
methyl 2,3,4-trimethoxy-6-methylbenzoate
CID 59466592
methyl 3-formyl-2,6-dihydroxy-4-methoxybenzoate
CID 71332014
methyl 1-acetyloxy-4-(4-acetyloxy-2-hydroxy-6,7-dimethoxy-3-methoxycarbonylnaphthalen-1-yl)-3-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate
CID 101251724
(17R)-4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione
CID 162941230
2-cyclohexa-1,5-dien-1-yl-5-hydroxy-7-methoxy-8-(3-oxobut-1-enyl)-2,3-dihydrochromen-4-one
CID 162938573
methyl 3-hydroxy-7-methoxy-1-benzofuran-2-carboxylate
CID 54676990
2,3,5,7-tetrahydroxy-8-methoxy-6-methyl-2,3-dihydrochromen-4-one
CID 54429509
4-methoxy-5-methyl-6-(3-oxobut-1-enyl)pyran-2-one
CID 85167048
methyl 2-[2-(2,6-dimethoxyphenyl)ethenyl]-6-hydroxy-4-methoxybenzoate
CID 154074888
dimethyl 4-acetyloxy-3,6-dimethylbenzene-1,2-dicarboxylate
CID 151006426

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-enyl)benzoate?
The IUPAC name of methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-enyl)benzoate (CID 162815946) is methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-enyl)benzoate.
What is the SMILES notation for methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-enyl)benzoate?
The canonical SMILES for methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-enyl)benzoate is COC(=O)c1c(C)cc(OC)c(C=CC(C)=O)c1Oc1c(O)c(C)c(O)c2c1C(OC)OC2=O.
What is the InChIKey of methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-enyl)benzoate?
The InChIKey is TVYLNARNSQHLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O10/c1-10-9-14(30-4)13(8-7-11(2)25)20(15(10)22(28)31-5)33-21-17-16(18(26)12(3)19(21)27)23(29)34-24(17)32-6/h7-9,24,26-27H,1-6H3.
What are the key properties of methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-enyl)benzoate?
methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-enyl)benzoate has a molecular weight of 472.45 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-enyl)benzoate is sourced from PubChem (CID 162815946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).