methane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate

C29H50O10 — CID 160650696

About methane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate

methane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate (PubChem CID 160650696) has the molecular formula C29H50O10 and a molecular weight of 558.71 g/mol. Its IUPAC name is methane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate.

Molecular Properties

• Compound Name: methane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
• PubChem CID: 160650696
• Molecular Formula: C29H50O10
• Molecular Weight: 558.71 g/mol
• Exact Mass: 558.34
• IUPAC Name: methane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
• SMILES: C.C.C.C.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3O2
• InChI: InChI=1S/C13H18O5.C12H16O5.4CH4/c1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-3-5(2)11(13)16-9-7-4-6-8(15-7)10(9)17-12(6)14;;;;/h6-10H,4-5H2,1-3H3;5-10H,3-4H2,1-2H3;4*1H4
• InChIKey: RKJJQEDQKHOCEK-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?

The IUPAC name of methane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate (CID 160650696) is methane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate.

What is the SMILES notation for methane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?

The canonical SMILES for methane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate is C.C.C.C.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)C(=O)OC1C2CC3C(=O)OC1C3O2.

What is the InChIKey of methane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?

The InChIKey is RKJJQEDQKHOCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5.C12H16O5.4CH4/c1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-3-5(2)11(13)16-9-7-4-6-8(15-7)10(9)17-12(6)14;;;;/h6-10H,4-5H2,1-3H3;5-10H,3-4H2,1-2H3;4*1H4.

What are the key properties of methane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate?

methane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate has a molecular weight of 558.71 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate is sourced from PubChem (CID 160650696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).