[4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate

C21H20O9 — CID 124519226

IUPAC[4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate
SMILESCOc1cc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)ccc1OC(C)=O
InChIInChI=1S/C21H20O9/c1-10(22)29-12-7-6-11(8-13(12)25-2)19-21(28-5)18(24)16-14(30-19)9-15(26-3)20(27-4)17(16)23/h6-9,23H,1-5H3
InChIKeyBYGJSJNUAJMGQI-UHFFFAOYSA-N
MW416.38 g/mol
LogP3.13
Rot. Bonds6

About [4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate

[4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate (PubChem CID 124519226) has the molecular formula C21H20O9 and a molecular weight of 416.38 g/mol. Its IUPAC name is [4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate
PubChem CID124519226
Molecular FormulaC21H20O9
Molecular Weight416.38 g/mol
Exact Mass416.11
IUPAC Name[4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate
SMILESCOc1cc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)ccc1OC(C)=O
InChIInChI=1S/C21H20O9/c1-10(22)29-12-7-6-11(8-13(12)25-2)19-21(28-5)18(24)16-14(30-19)9-15(26-3)20(27-4)17(16)23/h6-9,23H,1-5H3
InChIKeyBYGJSJNUAJMGQI-UHFFFAOYSA-N
XLogP3.13
TPSA113.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-3,7-dimethoxychromen-4-one
CID 14376225
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one
CID 5317287
[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate
CID 14630675
5-hydroxy-3,6,7-trimethoxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 90657483
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one;methoxymethane
CID 68984342
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-(hydroxymethyl)-3-methoxychromen-4-one
CID 58667503
[4-(5-hydroxy-3,7-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] (2S)-2-aminopropanoate;hydrobromide
CID 70553165
2-(3,4-dimethoxyphenyl)-7-(hydroxymethyl)-3,5-dimethoxychromen-4-one
CID 58133612
[2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate
CID 12679339
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
CID 5380905
5,7-dihydroxy-2-[3-(4-hydroxy-3-methylbut-2-enyl)-4-methoxyphenyl]-3,6-dimethoxychromen-4-one
CID 162906111
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74978483

Frequently Asked Questions

What is the IUPAC name of [4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate?
The IUPAC name of [4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate (CID 124519226) is [4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate?
The canonical SMILES for [4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate is COc1cc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)ccc1OC(C)=O.
What is the InChIKey of [4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate?
The InChIKey is BYGJSJNUAJMGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O9/c1-10(22)29-12-7-6-11(8-13(12)25-2)19-21(28-5)18(24)16-14(30-19)9-15(26-3)20(27-4)17(16)23/h6-9,23H,1-5H3.
What are the key properties of [4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate?
[4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate has a molecular weight of 416.38 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate is sourced from PubChem (CID 124519226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).