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

C31H26O13 — CID 58652855

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

3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-methylphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid (PubChem CID 58652855) has the molecular formula C31H26O13 and a molecular weight of 606.54 g/mol. Its IUPAC name is 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-methylphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-methylphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 58652855
• Molecular Formula: C31H26O13
• Molecular Weight: 606.54 g/mol
• Exact Mass: 606.14
• IUPAC Name: 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-methylphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
• SMILES: Cc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(OC(=O)/C=C/c5ccc(O)c(O)c5)C(O)C4O)cc3o2)cc1
• InChI: InChI=1S/C31H26O13/c1-14-2-6-16(7-3-14)22-13-21(35)25-20(34)11-17(12-23(25)42-22)41-31-27(38)26(37)28(29(44-31)30(39)40)43-24(36)9-5-15-4-8-18(32)19(33)10-15/h2-13,26-29,31-34,37-38H,1H3,(H,39,40)/b9-5+
• InChIKey: TYYRIOLKRSCDPC-WEVVVXLNSA-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-methylphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid (CID 58652855) is 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-methylphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid.

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

The canonical SMILES for 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-methylphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid is Cc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(OC(=O)/C=C/c5ccc(O)c(O)c5)C(O)C4O)cc3o2)cc1.

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

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

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

3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-methylphenyl)-4-oxochromen-7-yl]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 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-methylphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 58652855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).