[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate

C46H56O9 — CID 163962564

About [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate

[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate (PubChem CID 163962564) has the molecular formula C46H56O9 and a molecular weight of 752.94 g/mol. Its IUPAC name is [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate
• PubChem CID: 163962564
• Molecular Formula: C46H56O9
• Molecular Weight: 752.94 g/mol
• Exact Mass: 752.39
• IUPAC Name: [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COc3ccc(C(C)(C)c4ccc(C(C)(C)OCC5CO5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C46H56O9/c1-31(2)43(49)54-28-38(48)27-52-41-23-17-35(18-24-41)45(5,6)34-15-21-40(22-16-34)51-26-37(47)25-50-39-19-13-33(14-20-39)44(3,4)32-9-11-36(12-10-32)46(7,8)55-30-42-29-53-42/h9-24,37-38,42,47-48H,1,25-30H2,2-8H3
• InChIKey: SIURRWRJJIEEJT-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 116.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.94
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate?

The IUPAC name of [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate (CID 163962564) is [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COc3ccc(C(C)(C)c4ccc(C(C)(C)OCC5CO5)cc4)cc3)cc2)cc1.

What is the InChIKey of [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate?

The InChIKey is SIURRWRJJIEEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56O9/c1-31(2)43(49)54-28-38(48)27-52-41-23-17-35(18-24-41)45(5,6)34-15-21-40(22-16-34)51-26-37(47)25-50-39-19-13-33(14-20-39)44(3,4)32-9-11-36(12-10-32)46(7,8)55-30-42-29-53-42/h9-24,37-38,42,47-48H,1,25-30H2,2-8H3.

What are the key properties of [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate?

[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate has a molecular weight of 752.94 g/mol, XLogP of 7.67, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-ylmethoxy)propan-2-yl]phenyl]propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 163962564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).