1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;methane;[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate

C101H170O32 — CID 159023338

About 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;methane;[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate

1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;methane;[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate (PubChem CID 159023338) has the molecular formula C101H170O32 and a molecular weight of 1896.44 g/mol. Its IUPAC name is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;methane;[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;methane;[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate
• PubChem CID: 159023338
• Molecular Formula: C101H170O32
• Molecular Weight: 1896.44 g/mol
• Exact Mass: 1895.17
• IUPAC Name: 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;methane;[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCCC(=O)OC1(C)C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCCC(=O)OC1C2CC3C(=O)OC1(C)C3C2.CCC(C)(C)C(=O)OCCC(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCCC(=O)OC1C2OC(=O)C3CC1(C)CC32.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1C2CC3C(=O)OC1C3C2
• InChI: InChI=1S/C20H28O8.3C18H26O6.C17H24O6.10CH4/c1-4-20(2,3)19(24)26-8-7-25-14(21)5-6-15(22)27-16-11-9-12-13(10-11)18(23)28-17(12)16;1-5-17(2,3)16(21)22-7-6-12(19)23-14-13-10-8-18(14,4)9-11(10)15(20)24-13;1-5-17(2,3)16(21)22-7-6-13(19)24-18(4)10-8-11-12(9-10)15(20)23-14(11)18;1-5-17(2,3)16(21)22-7-6-13(19)23-14-10-8-11-12(9-10)18(14,4)24-15(11)20;1-4-17(2,3)16(20)21-6-5-12(18)22-13-9-7-10-11(8-9)15(19)23-14(10)13;;;;;;;;;;/h11-13,16-17H,4-10H2,1-3H3;10-11,13-14H,5-9H2,1-4H3;2*10-12,14H,5-9H2,1-4H3;9-11,13-14H,4-8H2,1-3H3;10*1H4
• InChIKey: JTZBJSUSPWMGGI-UHFFFAOYSA-N
• XLogP: 16.71
• TPSA: 420.80 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 33
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1896.44
LogP ≤ 5	16.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;methane;[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate?

The IUPAC name of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;methane;[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate (CID 159023338) is 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;methane;[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate.

What is the SMILES notation for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;methane;[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate?

The canonical SMILES for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;methane;[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCCC(=O)OC1(C)C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCCC(=O)OC1C2CC3C(=O)OC1(C)C3C2.CCC(C)(C)C(=O)OCCC(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCCC(=O)OC1C2OC(=O)C3CC1(C)CC32.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)OC1C2CC3C(=O)OC1C3C2.

What is the InChIKey of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;methane;[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate?

The InChIKey is JTZBJSUSPWMGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O8.3C18H26O6.C17H24O6.10CH4/c1-4-20(2,3)19(24)26-8-7-25-14(21)5-6-15(22)27-16-11-9-12-13(10-11)18(23)28-17(12)16;1-5-17(2,3)16(21)22-7-6-12(19)23-14-13-10-8-18(14,4)9-11(10)15(20)24-13;1-5-17(2,3)16(21)22-7-6-13(19)24-18(4)10-8-11-12(9-10)15(20)23-14(11)18;1-5-17(2,3)16(21)22-7-6-13(19)23-14-10-8-11-12(9-10)18(14,4)24-15(11)20;1-4-17(2,3)16(20)21-6-5-12(18)22-13-9-7-10-11(8-9)15(19)23-14(10)13;;;;;;;;;;/h11-13,16-17H,4-10H2,1-3H3;10-11,13-14H,5-9H2,1-4H3;2*10-12,14H,5-9H2,1-4H3;9-11,13-14H,4-8H2,1-3H3;10*1H4.

What are the key properties of 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;methane;[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate?

1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;methane;[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate has a molecular weight of 1896.44 g/mol, XLogP of 16.71, 33 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;methane;[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 159023338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).