4,5,6-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-hydroxyhexanoic acid

C33H30O15 — CID 89200574

About 4,5,6-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-hydroxyhexanoic acid

4,5,6-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-hydroxyhexanoic acid (PubChem CID 89200574) has the molecular formula C33H30O15 and a molecular weight of 666.59 g/mol. Its IUPAC name is 4,5,6-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-hydroxyhexanoic acid.

Molecular Properties

• Compound Name: 4,5,6-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-hydroxyhexanoic acid
• PubChem CID: 89200574
• Molecular Formula: C33H30O15
• Molecular Weight: 666.59 g/mol
• Exact Mass: 666.16
• IUPAC Name: 4,5,6-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-hydroxyhexanoic acid
• SMILES: O=C(/C=C/c1ccc(O)c(O)c1)OCC(OC(=O)/C=C/c1ccc(O)c(O)c1)C(CC(O)C(=O)O)OC(=O)/C=C/c1ccc(O)c(O)c1
• InChI: InChI=1S/C33H30O15/c34-21-7-1-18(13-24(21)37)4-10-30(41)46-17-29(48-32(43)12-6-20-3-9-23(36)26(39)15-20)28(16-27(40)33(44)45)47-31(42)11-5-19-2-8-22(35)25(38)14-19/h1-15,27-29,34-40H,16-17H2,(H,44,45)/b10-4+,11-5+,12-6+
• InChIKey: NWLVRJMVCGISDS-ZDLWVMOESA-N
• XLogP: 2.56
• TPSA: 257.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.59
LogP ≤ 5	2.56
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': '>_2_ester_groups', '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 4,5,6-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-hydroxyhexanoic acid?

The IUPAC name of 4,5,6-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-hydroxyhexanoic acid (CID 89200574) is 4,5,6-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-hydroxyhexanoic acid.

What is the SMILES notation for 4,5,6-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-hydroxyhexanoic acid?

The canonical SMILES for 4,5,6-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-hydroxyhexanoic acid is O=C(/C=C/c1ccc(O)c(O)c1)OCC(OC(=O)/C=C/c1ccc(O)c(O)c1)C(CC(O)C(=O)O)OC(=O)/C=C/c1ccc(O)c(O)c1.

What is the InChIKey of 4,5,6-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-hydroxyhexanoic acid?

The InChIKey is NWLVRJMVCGISDS-ZDLWVMOESA-N. The full InChI is InChI=1S/C33H30O15/c34-21-7-1-18(13-24(21)37)4-10-30(41)46-17-29(48-32(43)12-6-20-3-9-23(36)26(39)15-20)28(16-27(40)33(44)45)47-31(42)11-5-19-2-8-22(35)25(38)14-19/h1-15,27-29,34-40H,16-17H2,(H,44,45)/b10-4+,11-5+,12-6+.

What are the key properties of 4,5,6-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-hydroxyhexanoic acid?

4,5,6-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-hydroxyhexanoic acid has a molecular weight of 666.59 g/mol, XLogP of 2.56, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-hydroxyhexanoic acid is sourced from PubChem (CID 89200574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).