[2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(3-but-2-enoyloxy-2-hydroxypropoxy)hexoxy]propyl] but-2-enoate

C48H74O24 — CID 141469644

About [2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(3-but-2-enoyloxy-2-hydroxypropoxy)hexoxy]propyl] but-2-enoate

[2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(3-but-2-enoyloxy-2-hydroxypropoxy)hexoxy]propyl] but-2-enoate (PubChem CID 141469644) has the molecular formula C48H74O24 and a molecular weight of 1035.10 g/mol. Its IUPAC name is [2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(3-but-2-enoyloxy-2-hydroxypropoxy)hexoxy]propyl] but-2-enoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(3-but-2-enoyloxy-2-hydroxypropoxy)hexoxy]propyl] but-2-enoate
• PubChem CID: 141469644
• Molecular Formula: C48H74O24
• Molecular Weight: 1035.10 g/mol
• Exact Mass: 1034.46
• IUPAC Name: [2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(3-but-2-enoyloxy-2-hydroxypropoxy)hexoxy]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](OCC(O)COC(=O)C=CC)[C@@H](COCC(O)COC(=O)C=CC)OCC(O)COC(=O)C=CC
• InChI: InChI=1S/C48H74O24/c1-7-13-41(55)65-23-33(49)19-61-31-39(63-21-35(51)25-67-43(57)15-9-3)47(71-29-37(53)27-69-45(59)17-11-5)48(72-30-38(54)28-70-46(60)18-12-6)40(64-22-36(52)26-68-44(58)16-10-4)32-62-20-34(50)24-66-42(56)14-8-2/h7-18,33-40,47-54H,19-32H2,1-6H3/t33?,34?,35?,36?,37?,38?,39-,40+,47-,48-/m1/s1
• InChIKey: MUJXFUAJNAFNNB-AMXCYMKGSA-N
• XLogP: -0.56
• TPSA: 334.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 41
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.10
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(3-but-2-enoyloxy-2-hydroxypropoxy)hexoxy]propyl] but-2-enoate?

The IUPAC name of [2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(3-but-2-enoyloxy-2-hydroxypropoxy)hexoxy]propyl] but-2-enoate (CID 141469644) is [2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(3-but-2-enoyloxy-2-hydroxypropoxy)hexoxy]propyl] but-2-enoate.

What is the SMILES notation for [2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(3-but-2-enoyloxy-2-hydroxypropoxy)hexoxy]propyl] but-2-enoate?

The canonical SMILES for [2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(3-but-2-enoyloxy-2-hydroxypropoxy)hexoxy]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](OCC(O)COC(=O)C=CC)[C@@H](COCC(O)COC(=O)C=CC)OCC(O)COC(=O)C=CC.

What is the InChIKey of [2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(3-but-2-enoyloxy-2-hydroxypropoxy)hexoxy]propyl] but-2-enoate?

The InChIKey is MUJXFUAJNAFNNB-AMXCYMKGSA-N. The full InChI is InChI=1S/C48H74O24/c1-7-13-41(55)65-23-33(49)19-61-31-39(63-21-35(51)25-67-43(57)15-9-3)47(71-29-37(53)27-69-45(59)17-11-5)48(72-30-38(54)28-70-46(60)18-12-6)40(64-22-36(52)26-68-44(58)16-10-4)32-62-20-34(50)24-66-42(56)14-8-2/h7-18,33-40,47-54H,19-32H2,1-6H3/t33?,34?,35?,36?,37?,38?,39-,40+,47-,48-/m1/s1.

What are the key properties of [2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(3-but-2-enoyloxy-2-hydroxypropoxy)hexoxy]propyl] but-2-enoate?

[2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(3-but-2-enoyloxy-2-hydroxypropoxy)hexoxy]propyl] but-2-enoate has a molecular weight of 1035.10 g/mol, XLogP of -0.56, 41 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(3-but-2-enoyloxy-2-hydroxypropoxy)hexoxy]propyl] but-2-enoate is sourced from PubChem (CID 141469644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).