[2-hydroxy-3-[(2R,3S,4R)-2,3,4-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-5-oxopentoxy]propyl] but-2-enoate

C33H50O17 — CID 141469611

About [2-hydroxy-3-[(2R,3S,4R)-2,3,4-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-5-oxopentoxy]propyl] but-2-enoate

[2-hydroxy-3-[(2R,3S,4R)-2,3,4-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-5-oxopentoxy]propyl] but-2-enoate (PubChem CID 141469611) has the molecular formula C33H50O17 and a molecular weight of 718.75 g/mol. Its IUPAC name is [2-hydroxy-3-[(2R,3S,4R)-2,3,4-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-5-oxopentoxy]propyl] but-2-enoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[(2R,3S,4R)-2,3,4-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-5-oxopentoxy]propyl] but-2-enoate
• PubChem CID: 141469611
• Molecular Formula: C33H50O17
• Molecular Weight: 718.75 g/mol
• Exact Mass: 718.30
• IUPAC Name: [2-hydroxy-3-[(2R,3S,4R)-2,3,4-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-5-oxopentoxy]propyl] but-2-enoate
• SMILES: CC=CC(=O)OCC(O)COC[C@@H](OCC(O)COC(=O)C=CC)[C@H](OCC(O)COC(=O)C=CC)[C@H](C=O)OCC(O)COC(=O)C=CC
• InChI: InChI=1S/C33H50O17/c1-5-9-29(39)46-17-23(35)14-43-22-28(45-16-25(37)19-48-31(41)11-7-3)33(50-21-26(38)20-49-32(42)12-8-4)27(13-34)44-15-24(36)18-47-30(40)10-6-2/h5-13,23-28,33,35-38H,14-22H2,1-4H3/t23?,24?,25?,26?,27-,28+,33+/m0/s1
• InChIKey: BHZXQFHSRRSIAW-APVQHNGDSA-N
• XLogP: -0.72
• TPSA: 240.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.75
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[(2R,3S,4R)-2,3,4-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-5-oxopentoxy]propyl] but-2-enoate?

The IUPAC name of [2-hydroxy-3-[(2R,3S,4R)-2,3,4-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-5-oxopentoxy]propyl] but-2-enoate (CID 141469611) is [2-hydroxy-3-[(2R,3S,4R)-2,3,4-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-5-oxopentoxy]propyl] but-2-enoate.

What is the SMILES notation for [2-hydroxy-3-[(2R,3S,4R)-2,3,4-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-5-oxopentoxy]propyl] but-2-enoate?

The canonical SMILES for [2-hydroxy-3-[(2R,3S,4R)-2,3,4-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-5-oxopentoxy]propyl] but-2-enoate is CC=CC(=O)OCC(O)COC[C@@H](OCC(O)COC(=O)C=CC)[C@H](OCC(O)COC(=O)C=CC)[C@H](C=O)OCC(O)COC(=O)C=CC.

What is the InChIKey of [2-hydroxy-3-[(2R,3S,4R)-2,3,4-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-5-oxopentoxy]propyl] but-2-enoate?

The InChIKey is BHZXQFHSRRSIAW-APVQHNGDSA-N. The full InChI is InChI=1S/C33H50O17/c1-5-9-29(39)46-17-23(35)14-43-22-28(45-16-25(37)19-48-31(41)11-7-3)33(50-21-26(38)20-49-32(42)12-8-4)27(13-34)44-15-24(36)18-47-30(40)10-6-2/h5-13,23-28,33,35-38H,14-22H2,1-4H3/t23?,24?,25?,26?,27-,28+,33+/m0/s1.

What are the key properties of [2-hydroxy-3-[(2R,3S,4R)-2,3,4-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-5-oxopentoxy]propyl] but-2-enoate?

[2-hydroxy-3-[(2R,3S,4R)-2,3,4-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-5-oxopentoxy]propyl] but-2-enoate has a molecular weight of 718.75 g/mol, XLogP of -0.72, 28 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[(2R,3S,4R)-2,3,4-tris(3-but-2-enoyloxy-2-hydroxypropoxy)-5-oxopentoxy]propyl] but-2-enoate is sourced from PubChem (CID 141469611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).