3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid

C25H24O14 — CID 163105480

About 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid

3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid (PubChem CID 163105480) has the molecular formula C25H24O14 and a molecular weight of 548.45 g/mol. Its IUPAC name is 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
• PubChem CID: 163105480
• Molecular Formula: C25H24O14
• Molecular Weight: 548.45 g/mol
• Exact Mass: 548.12
• IUPAC Name: 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
• SMILES: COc1ccc(-c2coc3cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)cc(O)c3c2=O)cc1O
• InChI: InChI=1S/C25H24O14/c1-35-15-3-2-10(4-13(15)26)12-8-36-16-6-11(5-14(27)20(16)21(12)31)38-25-24(34)23(33)22(32)17(39-25)9-37-19(30)7-18(28)29/h2-6,8,17,22-27,32-34H,7,9H2,1H3,(H,28,29)
• InChIKey: PCJAYYSRZUYRCY-UHFFFAOYSA-N
• XLogP: 0.08
• TPSA: 222.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid?

The IUPAC name of 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid (CID 163105480) is 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid.

What is the SMILES notation for 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid?

The canonical SMILES for 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid is COc1ccc(-c2coc3cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)cc(O)c3c2=O)cc1O.

What is the InChIKey of 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid?

The InChIKey is PCJAYYSRZUYRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O14/c1-35-15-3-2-10(4-13(15)26)12-8-36-16-6-11(5-14(27)20(16)21(12)31)38-25-24(34)23(33)22(32)17(39-25)9-37-19(30)7-18(28)29/h2-6,8,17,22-27,32-34H,7,9H2,1H3,(H,28,29).

What are the key properties of 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid?

3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid has a molecular weight of 548.45 g/mol, XLogP of 0.08, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-[[3,4,5-trihydroxy-6-[5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 163105480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).