3-(3,4-dihydroxyphenyl)-2-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]propanoic acid

C24H26O13 — CID 75614557

About 3-(3,4-dihydroxyphenyl)-2-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]propanoic acid

3-(3,4-dihydroxyphenyl)-2-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]propanoic acid (PubChem CID 75614557) has the molecular formula C24H26O13 and a molecular weight of 522.46 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-2-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]propanoic acid.

Molecular Properties

• Compound Name: 3-(3,4-dihydroxyphenyl)-2-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]propanoic acid
• PubChem CID: 75614557
• Molecular Formula: C24H26O13
• Molecular Weight: 522.46 g/mol
• Exact Mass: 522.14
• IUPAC Name: 3-(3,4-dihydroxyphenyl)-2-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]propanoic acid
• SMILES: O=C(C=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O
• InChI: InChI=1S/C24H26O13/c25-10-18-20(30)21(31)22(32)24(37-18)36-16-5-2-11(7-15(16)28)3-6-19(29)35-17(23(33)34)9-12-1-4-13(26)14(27)8-12/h1-8,17-18,20-22,24-28,30-32H,9-10H2,(H,33,34)
• InChIKey: MRIIYMYNFFDCQF-UHFFFAOYSA-N
• XLogP: -0.77
• TPSA: 223.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	522.46
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	8
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-(3,4-dihydroxyphenyl)-2-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]propanoic acid?

The IUPAC name of 3-(3,4-dihydroxyphenyl)-2-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]propanoic acid (CID 75614557) is 3-(3,4-dihydroxyphenyl)-2-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]propanoic acid.

What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-2-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]propanoic acid?

The canonical SMILES for 3-(3,4-dihydroxyphenyl)-2-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]propanoic acid is O=C(C=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O.

What is the InChIKey of 3-(3,4-dihydroxyphenyl)-2-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]propanoic acid?

The InChIKey is MRIIYMYNFFDCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O13/c25-10-18-20(30)21(31)22(32)24(37-18)36-16-5-2-11(7-15(16)28)3-6-19(29)35-17(23(33)34)9-12-1-4-13(26)14(27)8-12/h1-8,17-18,20-22,24-28,30-32H,9-10H2,(H,33,34).

What are the key properties of 3-(3,4-dihydroxyphenyl)-2-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]propanoic acid?

3-(3,4-dihydroxyphenyl)-2-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]propanoic acid has a molecular weight of 522.46 g/mol, XLogP of -0.77, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dihydroxyphenyl)-2-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxy]propanoic acid is sourced from PubChem (CID 75614557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).