3-[6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid

C24H22O15 — CID 73107482

About 3-[6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid

3-[6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid (PubChem CID 73107482) has the molecular formula C24H22O15 and a molecular weight of 550.43 g/mol. Its IUPAC name is 3-[6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid
• PubChem CID: 73107482
• Molecular Formula: C24H22O15
• Molecular Weight: 550.43 g/mol
• Exact Mass: 550.10
• IUPAC Name: 3-[6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid
• SMILES: CC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1OC(=O)CC(=O)O
• InChI: InChI=1S/C24H22O15/c1-7-21(38-15(31)6-14(29)30)19(34)20(35)24(36-7)39-23-18(33)16-10(26)4-9(25)5-13(16)37-22(23)8-2-11(27)17(32)12(28)3-8/h2-5,7,19-21,24-28,32,34-35H,6H2,1H3,(H,29,30)
• InChIKey: CWVUNPMLIASKAC-UHFFFAOYSA-N
• XLogP: 0.22
• TPSA: 253.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	550.43
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid?

The IUPAC name of 3-[6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid (CID 73107482) is 3-[6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid.

What is the SMILES notation for 3-[6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid?

The canonical SMILES for 3-[6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid is CC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1OC(=O)CC(=O)O.

What is the InChIKey of 3-[6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid?

The InChIKey is CWVUNPMLIASKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O15/c1-7-21(38-15(31)6-14(29)30)19(34)20(35)24(36-7)39-23-18(33)16-10(26)4-9(25)5-13(16)37-22(23)8-2-11(27)17(32)12(28)3-8/h2-5,7,19-21,24-28,32,34-35H,6H2,1H3,(H,29,30).

What are the key properties of 3-[6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid?

3-[6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid has a molecular weight of 550.43 g/mol, XLogP of 0.22, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 73107482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).