methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(5-phenylfuran-2-yl)propanoate

C29H22O7 — CID 97424607

About methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(5-phenylfuran-2-yl)propanoate

methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(5-phenylfuran-2-yl)propanoate (PubChem CID 97424607) has the molecular formula C29H22O7 and a molecular weight of 482.49 g/mol. Its IUPAC name is methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(5-phenylfuran-2-yl)propanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(5-phenylfuran-2-yl)propanoate
• PubChem CID: 97424607
• Molecular Formula: C29H22O7
• Molecular Weight: 482.49 g/mol
• Exact Mass: 482.14
• IUPAC Name: methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(5-phenylfuran-2-yl)propanoate
• SMILES: COC(=O)C[C@H](c1ccc(-c2ccccc2)o1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
• InChI: InChI=1S/C29H22O7/c1-34-26(33)14-19(24-13-12-23(35-24)17-8-4-2-5-9-17)27-20(30)15-21(31)28-22(32)16-25(36-29(27)28)18-10-6-3-7-11-18/h2-13,15-16,19,30-31H,14H2,1H3/t19-/m1/s1
• InChIKey: WNDFPQUKRIACSV-LJQANCHMSA-N
• XLogP: 5.83
• TPSA: 110.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.49
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(5-phenylfuran-2-yl)propanoate (CID 97424607) is methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(5-phenylfuran-2-yl)propanoate.

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

The canonical SMILES for methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(5-phenylfuran-2-yl)propanoate is COC(=O)C[C@H](c1ccc(-c2ccccc2)o1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12.

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

The InChIKey is WNDFPQUKRIACSV-LJQANCHMSA-N. The full InChI is InChI=1S/C29H22O7/c1-34-26(33)14-19(24-13-12-23(35-24)17-8-4-2-5-9-17)27-20(30)15-21(31)28-22(32)16-25(36-29(27)28)18-10-6-3-7-11-18/h2-13,15-16,19,30-31H,14H2,1H3/t19-/m1/s1.

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

methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(5-phenylfuran-2-yl)propanoate has a molecular weight of 482.49 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(5-phenylfuran-2-yl)propanoate is sourced from PubChem (CID 97424607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).