[1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxopentan-2-yl] 3-(4-hydroxyphenyl)prop-2-enoate

C24H24O9 — CID 123194182

About [1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxopentan-2-yl] 3-(4-hydroxyphenyl)prop-2-enoate

[1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxopentan-2-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 123194182) has the molecular formula C24H24O9 and a molecular weight of 456.45 g/mol. Its IUPAC name is [1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxopentan-2-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxopentan-2-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 123194182
• Molecular Formula: C24H24O9
• Molecular Weight: 456.45 g/mol
• Exact Mass: 456.14
• IUPAC Name: [1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxopentan-2-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OC(C(C)=O)C(CO)OC(=O)C=Cc2ccc(O)cc2)ccc1O
• InChI: InChI=1S/C24H24O9/c1-15(26)24(33-23(30)12-7-17-5-10-19(28)20(13-17)31-2)21(14-25)32-22(29)11-6-16-3-8-18(27)9-4-16/h3-13,21,24-25,27-28H,14H2,1-2H3
• InChIKey: FYXHKISKCVNVHD-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.45
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxopentan-2-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxopentan-2-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 123194182) is [1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxopentan-2-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxopentan-2-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for [1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxopentan-2-yl] 3-(4-hydroxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OC(C(C)=O)C(CO)OC(=O)C=Cc2ccc(O)cc2)ccc1O.

What is the InChIKey of [1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxopentan-2-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is FYXHKISKCVNVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O9/c1-15(26)24(33-23(30)12-7-17-5-10-19(28)20(13-17)31-2)21(14-25)32-22(29)11-6-16-3-8-18(27)9-4-16/h3-13,21,24-25,27-28H,14H2,1-2H3.

What are the key properties of [1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxopentan-2-yl] 3-(4-hydroxyphenyl)prop-2-enoate?

[1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxopentan-2-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 456.45 g/mol, XLogP of 2.24, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxopentan-2-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 123194182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).