[4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-3-yl)phenyl] acetate

C22H18O9 — CID 162915533

IUPAC[4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-3-yl)phenyl] acetate
SMILESCOc1c(OC(C)=O)cc2occ(-c3ccc(OC(C)=O)cc3)c(=O)c2c1OC(C)=O
InChIInChI=1S/C22H18O9/c1-11(23)29-15-7-5-14(6-8-15)16-10-28-17-9-18(30-12(2)24)21(27-4)22(31-13(3)25)19(17)20(16)26/h5-10H,1-4H3
InChIKeyGVUMJVGJKBJADS-UHFFFAOYSA-N
MW426.38 g/mol
LogP3.24
Rot. Bonds5

About [4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-3-yl)phenyl] acetate

[4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-3-yl)phenyl] acetate (PubChem CID 162915533) has the molecular formula C22H18O9 and a molecular weight of 426.38 g/mol. Its IUPAC name is [4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-3-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-3-yl)phenyl] acetate
PubChem CID162915533
Molecular FormulaC22H18O9
Molecular Weight426.38 g/mol
Exact Mass426.10
IUPAC Name[4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-3-yl)phenyl] acetate
SMILESCOc1c(OC(C)=O)cc2occ(-c3ccc(OC(C)=O)cc3)c(=O)c2c1OC(C)=O
InChIInChI=1S/C22H18O9/c1-11(23)29-15-7-5-14(6-8-15)16-10-28-17-9-18(30-12(2)24)21(27-4)22(31-13(3)25)19(17)20(16)26/h5-10H,1-4H3
InChIKeyGVUMJVGJKBJADS-UHFFFAOYSA-N
XLogP3.24
TPSA118.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-3-yl)phenyl] 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

5-hydroxy-6,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
CID 10830108
[(2R)-1-[3-(4-acetyloxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-1-oxopropan-2-yl] (2R)-2-methoxypropanoate
CID 125121075
7-ethoxy-3-(4-ethoxyphenyl)-5-hydroxy-6-methoxychromen-4-one
CID 46840811
[4-[7-acetyloxy-5-methoxy-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] acetate
CID 634865
7-methoxy-3-(4-methoxyphenyl)-6-methylchromen-4-one
CID 57363360
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
[3-(4-fluorophenyl)-4-oxo-6-propan-2-ylchromen-7-yl] acetate
CID 3414022
[3-acetyloxy-4-(5-acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate
CID 15082180
methyl (2S)-2-[[[5-acetyloxy-3-(4-acetyloxyphenyl)-4-oxochromen-7-yl]oxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 127029055
8-[3-(4-acetyloxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-2-(4-methoxybutyl)-8-oxooctanoic acid
CID 132939466
(3-acetyloxy-1-benzofuran-6-yl) acetate
CID 3787261
[3-(4-methoxyphenyl)-4-oxochromen-7-yl] pyrrolidine-1-carboxylate
CID 71664359

Frequently Asked Questions

What is the IUPAC name of [4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-3-yl)phenyl] acetate?
The IUPAC name of [4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-3-yl)phenyl] acetate (CID 162915533) is [4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-3-yl)phenyl] acetate.
What is the SMILES notation for [4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-3-yl)phenyl] acetate?
The canonical SMILES for [4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-3-yl)phenyl] acetate is COc1c(OC(C)=O)cc2occ(-c3ccc(OC(C)=O)cc3)c(=O)c2c1OC(C)=O.
What is the InChIKey of [4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-3-yl)phenyl] acetate?
The InChIKey is GVUMJVGJKBJADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O9/c1-11(23)29-15-7-5-14(6-8-15)16-10-28-17-9-18(30-12(2)24)21(27-4)22(31-13(3)25)19(17)20(16)26/h5-10H,1-4H3.
What are the key properties of [4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-3-yl)phenyl] acetate?
[4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-3-yl)phenyl] acetate has a molecular weight of 426.38 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,7-diacetyloxy-6-methoxy-4-oxochromen-3-yl)phenyl] acetate is sourced from PubChem (CID 162915533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).