(2R)-3-[4,5-dihydroxy-2-[(4-hydroxyphenyl)methyl]phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid

C25H22O9 — CID 163073537

About (2R)-3-[4,5-dihydroxy-2-[(4-hydroxyphenyl)methyl]phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid

(2R)-3-[4,5-dihydroxy-2-[(4-hydroxyphenyl)methyl]phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid (PubChem CID 163073537) has the molecular formula C25H22O9 and a molecular weight of 466.44 g/mol. Its IUPAC name is (2R)-3-[4,5-dihydroxy-2-[(4-hydroxyphenyl)methyl]phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[4,5-dihydroxy-2-[(4-hydroxyphenyl)methyl]phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid
• PubChem CID: 163073537
• Molecular Formula: C25H22O9
• Molecular Weight: 466.44 g/mol
• Exact Mass: 466.13
• IUPAC Name: (2R)-3-[4,5-dihydroxy-2-[(4-hydroxyphenyl)methyl]phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid
• SMILES: O=C(C=Cc1ccc(O)c(O)c1)O[C@H](Cc1cc(O)c(O)cc1Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C25H22O9/c26-18-5-1-14(2-6-18)9-16-11-21(29)22(30)12-17(16)13-23(25(32)33)34-24(31)8-4-15-3-7-19(27)20(28)10-15/h1-8,10-12,23,26-30H,9,13H2,(H,32,33)/t23-/m1/s1
• InChIKey: VEFHLJVWVYSIQK-HSZRJFAPSA-N
• XLogP: 3.06
• TPSA: 164.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.44
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 (2R)-3-[4,5-dihydroxy-2-[(4-hydroxyphenyl)methyl]phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid?

The IUPAC name of (2R)-3-[4,5-dihydroxy-2-[(4-hydroxyphenyl)methyl]phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid (CID 163073537) is (2R)-3-[4,5-dihydroxy-2-[(4-hydroxyphenyl)methyl]phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid.

What is the SMILES notation for (2R)-3-[4,5-dihydroxy-2-[(4-hydroxyphenyl)methyl]phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid?

The canonical SMILES for (2R)-3-[4,5-dihydroxy-2-[(4-hydroxyphenyl)methyl]phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid is O=C(C=Cc1ccc(O)c(O)c1)O[C@H](Cc1cc(O)c(O)cc1Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2R)-3-[4,5-dihydroxy-2-[(4-hydroxyphenyl)methyl]phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid?

The InChIKey is VEFHLJVWVYSIQK-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22O9/c26-18-5-1-14(2-6-18)9-16-11-21(29)22(30)12-17(16)13-23(25(32)33)34-24(31)8-4-15-3-7-19(27)20(28)10-15/h1-8,10-12,23,26-30H,9,13H2,(H,32,33)/t23-/m1/s1.

What are the key properties of (2R)-3-[4,5-dihydroxy-2-[(4-hydroxyphenyl)methyl]phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid?

(2R)-3-[4,5-dihydroxy-2-[(4-hydroxyphenyl)methyl]phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid has a molecular weight of 466.44 g/mol, XLogP of 3.06, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[4,5-dihydroxy-2-[(4-hydroxyphenyl)methyl]phenyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoic acid is sourced from PubChem (CID 163073537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).