[3-(3,3-dimethylbutanoyloxy)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate

C27H44O7 — CID 159493361

About [3-(3,3-dimethylbutanoyloxy)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate

[3-(3,3-dimethylbutanoyloxy)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate (PubChem CID 159493361) has the molecular formula C27H44O7 and a molecular weight of 480.64 g/mol. Its IUPAC name is [3-(3,3-dimethylbutanoyloxy)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [3-(3,3-dimethylbutanoyloxy)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate
• PubChem CID: 159493361
• Molecular Formula: C27H44O7
• Molecular Weight: 480.64 g/mol
• Exact Mass: 480.31
• IUPAC Name: [3-(3,3-dimethylbutanoyloxy)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC12CC3CC(OC(=O)CC(C)(C)C)(CC(OC(=O)OC(C)(C)C)(C3)C1)C2
• InChI: InChI=1S/C27H44O7/c1-10-24(8,9)20(29)32-26-12-18-11-25(15-26,31-19(28)14-22(2,3)4)16-27(13-18,17-26)34-21(30)33-23(5,6)7/h18H,10-17H2,1-9H3
• InChIKey: NKFLSVDCTHMATO-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.64
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(3,3-dimethylbutanoyloxy)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate?

The IUPAC name of [3-(3,3-dimethylbutanoyloxy)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate (CID 159493361) is [3-(3,3-dimethylbutanoyloxy)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate.

What is the SMILES notation for [3-(3,3-dimethylbutanoyloxy)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate?

The canonical SMILES for [3-(3,3-dimethylbutanoyloxy)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(OC(=O)CC(C)(C)C)(CC(OC(=O)OC(C)(C)C)(C3)C1)C2.

What is the InChIKey of [3-(3,3-dimethylbutanoyloxy)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate?

The InChIKey is NKFLSVDCTHMATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O7/c1-10-24(8,9)20(29)32-26-12-18-11-25(15-26,31-19(28)14-22(2,3)4)16-27(13-18,17-26)34-21(30)33-23(5,6)7/h18H,10-17H2,1-9H3.

What are the key properties of [3-(3,3-dimethylbutanoyloxy)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate?

[3-(3,3-dimethylbutanoyloxy)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate has a molecular weight of 480.64 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,3-dimethylbutanoyloxy)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 159493361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).