[3-hydroxy-3-[2-[2-[2-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]phenyl]propan-2-yl]phenyl]propyl] 2-methylprop-2-enoate

C29H36O6 — CID 67111951

About [3-hydroxy-3-[2-[2-[2-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]phenyl]propan-2-yl]phenyl]propyl] 2-methylprop-2-enoate

[3-hydroxy-3-[2-[2-[2-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]phenyl]propan-2-yl]phenyl]propyl] 2-methylprop-2-enoate (PubChem CID 67111951) has the molecular formula C29H36O6 and a molecular weight of 480.60 g/mol. Its IUPAC name is [3-hydroxy-3-[2-[2-[2-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]phenyl]propan-2-yl]phenyl]propyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-hydroxy-3-[2-[2-[2-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]phenyl]propan-2-yl]phenyl]propyl] 2-methylprop-2-enoate
• PubChem CID: 67111951
• Molecular Formula: C29H36O6
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.25
• IUPAC Name: [3-hydroxy-3-[2-[2-[2-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]phenyl]propan-2-yl]phenyl]propyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCC(O)c1ccccc1C(C)(C)c1ccccc1C(O)CCOC(=O)C(=C)C
• InChI: InChI=1S/C29H36O6/c1-19(2)27(32)34-17-15-25(30)21-11-7-9-13-23(21)29(5,6)24-14-10-8-12-22(24)26(31)16-18-35-28(33)20(3)4/h7-14,25-26,30-31H,1,3,15-18H2,2,4-6H3
• InChIKey: HSIKDZUZTNZNNY-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.60
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-[2-[2-[2-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]phenyl]propan-2-yl]phenyl]propyl] 2-methylprop-2-enoate?

The IUPAC name of [3-hydroxy-3-[2-[2-[2-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]phenyl]propan-2-yl]phenyl]propyl] 2-methylprop-2-enoate (CID 67111951) is [3-hydroxy-3-[2-[2-[2-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]phenyl]propan-2-yl]phenyl]propyl] 2-methylprop-2-enoate.

What is the SMILES notation for [3-hydroxy-3-[2-[2-[2-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]phenyl]propan-2-yl]phenyl]propyl] 2-methylprop-2-enoate?

The canonical SMILES for [3-hydroxy-3-[2-[2-[2-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]phenyl]propan-2-yl]phenyl]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(O)c1ccccc1C(C)(C)c1ccccc1C(O)CCOC(=O)C(=C)C.

What is the InChIKey of [3-hydroxy-3-[2-[2-[2-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]phenyl]propan-2-yl]phenyl]propyl] 2-methylprop-2-enoate?

The InChIKey is HSIKDZUZTNZNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O6/c1-19(2)27(32)34-17-15-25(30)21-11-7-9-13-23(21)29(5,6)24-14-10-8-12-22(24)26(31)16-18-35-28(33)20(3)4/h7-14,25-26,30-31H,1,3,15-18H2,2,4-6H3.

What are the key properties of [3-hydroxy-3-[2-[2-[2-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]phenyl]propan-2-yl]phenyl]propyl] 2-methylprop-2-enoate?

[3-hydroxy-3-[2-[2-[2-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]phenyl]propan-2-yl]phenyl]propyl] 2-methylprop-2-enoate has a molecular weight of 480.60 g/mol, XLogP of 5.10, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-3-[2-[2-[2-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]phenyl]propan-2-yl]phenyl]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 67111951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).