About [3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yl]oxyoxan-2-yl]methyl acetate
[3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 5125341) has the molecular formula C32H32O15
and a molecular weight of 656.59 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yl]oxyoxan-2-yl]methyl acetate.
Molecular Properties
| Compound Name | [3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yl]oxyoxan-2-yl]methyl acetate |
|---|
| PubChem CID | 5125341 |
|---|
| Molecular Formula | C32H32O15 |
|---|
| Molecular Weight | 656.59 g/mol |
|---|
| Exact Mass | 656.17 |
|---|
| IUPAC Name | [3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yl]oxyoxan-2-yl]methyl acetate |
|---|
| SMILES | COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(OC(C)=O)c3c2=O)cc1 |
|---|
| InChI | InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3 |
|---|
| InChIKey | RFTHIXXAUSTEOS-UHFFFAOYSA-N |
|---|
| XLogP | 2.86 |
|---|
| TPSA | 189.40 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 15 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 47 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 656.59 |
| LogP ≤ 5 | 2.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
|---|
Analyze [3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yl]oxyoxan-2-yl]methyl acetate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yl]oxyoxan-2-yl]methyl acetate (CID 5125341) is [3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yl]oxyoxan-2-yl]methyl acetate is COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(OC(C)=O)c3c2=O)cc1.
What is the InChIKey of [3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is RFTHIXXAUSTEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3.
What are the key properties of [3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yl]oxyoxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 656.59 g/mol, XLogP of 2.86, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 5125341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).