[3-(2-methoxy-3-methylbutyl)-5-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

C40H66O10 — CID 165042884

About [3-(2-methoxy-3-methylbutyl)-5-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate

[3-(2-methoxy-3-methylbutyl)-5-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (PubChem CID 165042884) has the molecular formula C40H66O10 and a molecular weight of 706.96 g/mol. Its IUPAC name is [3-(2-methoxy-3-methylbutyl)-5-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [3-(2-methoxy-3-methylbutyl)-5-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
• PubChem CID: 165042884
• Molecular Formula: C40H66O10
• Molecular Weight: 706.96 g/mol
• Exact Mass: 706.47
• IUPAC Name: [3-(2-methoxy-3-methylbutyl)-5-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC12CC3CC(CC(OC)C(C)C)(C1)CC(OC(OC)C(C)C)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2
• InChI: InChI=1S/C27H48O5.C13H18O5/c1-10-24(6,7)23(28)32-27-13-20-11-25(16-27,14-21(29-8)18(2)3)15-26(12-20,17-27)31-22(30-9)19(4)5;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14/h18-22H,10-17H2,1-9H3;6-10H,4-5H2,1-3H3
• InChIKey: OKNMNGCGXFCRLU-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 115.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.96
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxy-3-methylbutyl)-5-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The IUPAC name of [3-(2-methoxy-3-methylbutyl)-5-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate (CID 165042884) is [3-(2-methoxy-3-methylbutyl)-5-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for [3-(2-methoxy-3-methylbutyl)-5-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The canonical SMILES for [3-(2-methoxy-3-methylbutyl)-5-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(CC(OC)C(C)C)(C1)CC(OC(OC)C(C)C)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.

What is the InChIKey of [3-(2-methoxy-3-methylbutyl)-5-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

The InChIKey is OKNMNGCGXFCRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O5.C13H18O5/c1-10-24(6,7)23(28)32-27-13-20-11-25(16-27,14-21(29-8)18(2)3)15-26(12-20,17-27)31-22(30-9)19(4)5;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14/h18-22H,10-17H2,1-9H3;6-10H,4-5H2,1-3H3.

What are the key properties of [3-(2-methoxy-3-methylbutyl)-5-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate?

[3-(2-methoxy-3-methylbutyl)-5-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 706.96 g/mol, XLogP of 7.18, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-methoxy-3-methylbutyl)-5-(1-methoxy-2-methylpropoxy)-1-adamantyl] 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 165042884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).