4-[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy-4-oxobutanoic acid

C25H24O12 — CID 74222227

About 4-[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy-4-oxobutanoic acid

4-[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy-4-oxobutanoic acid (PubChem CID 74222227) has the molecular formula C25H24O12 and a molecular weight of 516.46 g/mol. Its IUPAC name is 4-[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy-4-oxobutanoic acid
• PubChem CID: 74222227
• Molecular Formula: C25H24O12
• Molecular Weight: 516.46 g/mol
• Exact Mass: 516.13
• IUPAC Name: 4-[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C25H24O12/c26-9-16-21(32)22(33)23(34)25(37-16)19-15(36-18(30)8-7-17(28)29)6-5-13-20(31)14(10-35-24(13)19)11-1-3-12(27)4-2-11/h1-6,10,16,21-23,25-27,32-34H,7-9H2,(H,28,29)/t16-,21-,22+,23-,25+/m1/s1
• InChIKey: UMHJCQVWUVLMHI-IOOJMYGHSA-N
• XLogP: 0.45
• TPSA: 204.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	516.46
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy-4-oxobutanoic acid (CID 74222227) is 4-[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy-4-oxobutanoic acid is O=C(O)CCC(=O)Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 4-[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy-4-oxobutanoic acid?

The InChIKey is UMHJCQVWUVLMHI-IOOJMYGHSA-N. The full InChI is InChI=1S/C25H24O12/c26-9-16-21(32)22(33)23(34)25(37-16)19-15(36-18(30)8-7-17(28)29)6-5-13-20(31)14(10-35-24(13)19)11-1-3-12(27)4-2-11/h1-6,10,16,21-23,25-27,32-34H,7-9H2,(H,28,29)/t16-,21-,22+,23-,25+/m1/s1.

What are the key properties of 4-[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy-4-oxobutanoic acid?

4-[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy-4-oxobutanoic acid has a molecular weight of 516.46 g/mol, XLogP of 0.45, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 74222227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).