2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2-[[5-(2-hydroxypropan-2-yl)-7-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-2-adamantyl]methyl]prop-2-enoate

C40H62O6 — CID 129253151

About 2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2-[[5-(2-hydroxypropan-2-yl)-7-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-2-adamantyl]methyl]prop-2-enoate

2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2-[[5-(2-hydroxypropan-2-yl)-7-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-2-adamantyl]methyl]prop-2-enoate (PubChem CID 129253151) has the molecular formula C40H62O6 and a molecular weight of 638.93 g/mol. Its IUPAC name is 2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2-[[5-(2-hydroxypropan-2-yl)-7-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-2-adamantyl]methyl]prop-2-enoate.

Molecular Properties

• Compound Name: 2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2-[[5-(2-hydroxypropan-2-yl)-7-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-2-adamantyl]methyl]prop-2-enoate
• PubChem CID: 129253151
• Molecular Formula: C40H62O6
• Molecular Weight: 638.93 g/mol
• Exact Mass: 638.45
• IUPAC Name: 2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2-[[5-(2-hydroxypropan-2-yl)-7-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-2-adamantyl]methyl]prop-2-enoate
• SMILES: C=C(C)C(=O)OC(C)(C)C12CC3CC(C(C)(C)O)(CC(C1)C3CC(=C)C(=O)OC(C)(C)C13CC4CC(CC(C(C)(C)O)(C4)C1)C3)C2
• InChI: InChI=1S/C40H62O6/c1-24(2)31(41)45-36(10,11)40-20-28-18-38(23-40,34(6,7)44)19-29(21-40)30(28)12-25(3)32(42)46-35(8,9)39-16-26-13-27(17-39)15-37(14-26,22-39)33(4,5)43/h26-30,43-44H,1,3,12-23H2,2,4-11H3
• InChIKey: BOOZBSZHIANIGH-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.93
LogP ≤ 5	8.09
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 2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2-[[5-(2-hydroxypropan-2-yl)-7-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-2-adamantyl]methyl]prop-2-enoate?

The IUPAC name of 2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2-[[5-(2-hydroxypropan-2-yl)-7-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-2-adamantyl]methyl]prop-2-enoate (CID 129253151) is 2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2-[[5-(2-hydroxypropan-2-yl)-7-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-2-adamantyl]methyl]prop-2-enoate.

What is the SMILES notation for 2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2-[[5-(2-hydroxypropan-2-yl)-7-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-2-adamantyl]methyl]prop-2-enoate?

The canonical SMILES for 2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2-[[5-(2-hydroxypropan-2-yl)-7-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-2-adamantyl]methyl]prop-2-enoate is C=C(C)C(=O)OC(C)(C)C12CC3CC(C(C)(C)O)(CC(C1)C3CC(=C)C(=O)OC(C)(C)C13CC4CC(CC(C(C)(C)O)(C4)C1)C3)C2.

What is the InChIKey of 2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2-[[5-(2-hydroxypropan-2-yl)-7-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-2-adamantyl]methyl]prop-2-enoate?

The InChIKey is BOOZBSZHIANIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62O6/c1-24(2)31(41)45-36(10,11)40-20-28-18-38(23-40,34(6,7)44)19-29(21-40)30(28)12-25(3)32(42)46-35(8,9)39-16-26-13-27(17-39)15-37(14-26,22-39)33(4,5)43/h26-30,43-44H,1,3,12-23H2,2,4-11H3.

What are the key properties of 2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2-[[5-(2-hydroxypropan-2-yl)-7-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-2-adamantyl]methyl]prop-2-enoate?

2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2-[[5-(2-hydroxypropan-2-yl)-7-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-2-adamantyl]methyl]prop-2-enoate has a molecular weight of 638.93 g/mol, XLogP of 8.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2-[[5-(2-hydroxypropan-2-yl)-7-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-2-adamantyl]methyl]prop-2-enoate is sourced from PubChem (CID 129253151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).