methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-propan-2-ylphenyl)propanoate

C28H26O6 — CID 97425368

About methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-propan-2-ylphenyl)propanoate

methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-propan-2-ylphenyl)propanoate (PubChem CID 97425368) has the molecular formula C28H26O6 and a molecular weight of 458.51 g/mol. Its IUPAC name is methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-propan-2-ylphenyl)propanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-propan-2-ylphenyl)propanoate
• PubChem CID: 97425368
• Molecular Formula: C28H26O6
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.17
• IUPAC Name: methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-propan-2-ylphenyl)propanoate
• SMILES: COC(=O)C[C@H](c1ccc(C(C)C)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
• InChI: InChI=1S/C28H26O6/c1-16(2)17-9-11-18(12-10-17)20(13-25(32)33-3)26-21(29)14-22(30)27-23(31)15-24(34-28(26)27)19-7-5-4-6-8-19/h4-12,14-16,20,29-30H,13H2,1-3H3/t20-/m1/s1
• InChIKey: RBDXOBILZBRSAO-HXUWFJFHSA-N
• XLogP: 5.69
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-propan-2-ylphenyl)propanoate?

The IUPAC name of methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-propan-2-ylphenyl)propanoate (CID 97425368) is methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-propan-2-ylphenyl)propanoate.

What is the SMILES notation for methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-propan-2-ylphenyl)propanoate?

The canonical SMILES for methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-propan-2-ylphenyl)propanoate is COC(=O)C[C@H](c1ccc(C(C)C)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12.

What is the InChIKey of methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-propan-2-ylphenyl)propanoate?

The InChIKey is RBDXOBILZBRSAO-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H26O6/c1-16(2)17-9-11-18(12-10-17)20(13-25(32)33-3)26-21(29)14-22(30)27-23(31)15-24(34-28(26)27)19-7-5-4-6-8-19/h4-12,14-16,20,29-30H,13H2,1-3H3/t20-/m1/s1.

What are the key properties of methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-propan-2-ylphenyl)propanoate?

methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-propan-2-ylphenyl)propanoate has a molecular weight of 458.51 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-propan-2-ylphenyl)propanoate is sourced from PubChem (CID 97425368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).