4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]oxyoxane-2-carboxylic acid

C31H26O13 — CID 58652731

About 4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]oxyoxane-2-carboxylic acid

4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]oxyoxane-2-carboxylic acid (PubChem CID 58652731) has the molecular formula C31H26O13 and a molecular weight of 606.54 g/mol. Its IUPAC name is 4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]oxyoxane-2-carboxylic acid
• PubChem CID: 58652731
• Molecular Formula: C31H26O13
• Molecular Weight: 606.54 g/mol
• Exact Mass: 606.14
• IUPAC Name: 4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]oxyoxane-2-carboxylic acid
• SMILES: Cc1cc(/C=C/C(=O)OC2C(C(=O)O)OC(Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)C(O)C2O)ccc1O
• InChI: InChI=1S/C31H26O13/c1-14-10-15(2-8-19(14)33)3-9-24(36)43-28-26(37)27(38)31(44-29(28)30(39)40)41-18-11-20(34)25-21(35)13-22(42-23(25)12-18)16-4-6-17(32)7-5-16/h2-13,26-29,31-34,37-38H,1H3,(H,39,40)/b9-3+
• InChIKey: WIXDHMZRBZVYRX-YCRREMRBSA-N
• XLogP: 2.42
• TPSA: 213.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.54
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]oxyoxane-2-carboxylic acid?

The IUPAC name of 4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]oxyoxane-2-carboxylic acid (CID 58652731) is 4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for 4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]oxyoxane-2-carboxylic acid?

The canonical SMILES for 4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]oxyoxane-2-carboxylic acid is Cc1cc(/C=C/C(=O)OC2C(C(=O)O)OC(Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)C(O)C2O)ccc1O.

What is the InChIKey of 4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]oxyoxane-2-carboxylic acid?

The InChIKey is WIXDHMZRBZVYRX-YCRREMRBSA-N. The full InChI is InChI=1S/C31H26O13/c1-14-10-15(2-8-19(14)33)3-9-24(36)43-28-26(37)27(38)31(44-29(28)30(39)40)41-18-11-20(34)25-21(35)13-22(42-23(25)12-18)16-4-6-17(32)7-5-16/h2-13,26-29,31-34,37-38H,1H3,(H,39,40)/b9-3+.

What are the key properties of 4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]oxyoxane-2-carboxylic acid?

4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]oxyoxane-2-carboxylic acid has a molecular weight of 606.54 g/mol, XLogP of 2.42, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-[(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoyl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 58652731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).