3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane;methane;bis(methyl 2,2-dimethylbutanoate);methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl) 2,2-dimethylbutanoate

C102H188O27 — CID 159687839

About 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane;methane;bis(methyl 2,2-dimethylbutanoate);methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl) 2,2-dimethylbutanoate

3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane;methane;bis(methyl 2,2-dimethylbutanoate);methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl) 2,2-dimethylbutanoate (PubChem CID 159687839) has the molecular formula C102H188O27 and a molecular weight of 1846.60 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane;methane;bis(methyl 2,2-dimethylbutanoate);methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane;methane;bis(methyl 2,2-dimethylbutanoate);methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl) 2,2-dimethylbutanoate
• PubChem CID: 159687839
• Molecular Formula: C102H188O27
• Molecular Weight: 1846.60 g/mol
• Exact Mass: 1845.33
• IUPAC Name: 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane;methane;bis(methyl 2,2-dimethylbutanoate);methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl) 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.CC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC.CCC(C)(C)C(=O)OC1C2CC3CC2C(=O)OC31.CCC(C)(C)C(=O)OC1CC2CCC1(C)OC2=O.O=C1OCC2C3CCC(C3)C12.O=C1OCC2CCCCC12
• InChI: InChI=1S/C16H22O6.C14H20O4.C14H22O4.C13H18O5.C9H12O2.C8H12O2.2C7H14O2.C2H6.12CH4/c1-5-16(2,3)15(19)22-12-7-6-8-10(9(7)13(17)20-4)14(18)21-11(8)12;1-4-14(2,3)13(16)18-11-8-5-7-6-9(8)12(15)17-10(7)11;1-5-13(2,3)12(16)17-10-8-9-6-7-14(10,4)18-11(9)15;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;10-9-8-6-2-1-5(3-6)7(8)4-11-9;9-8-7-4-2-1-3-6(7)5-10-8;2*1-5-7(2,3)6(8)9-4;1-2;;;;;;;;;;;;/h7-12H,5-6H2,1-4H3;7-11H,4-6H2,1-3H3;9-10H,5-8H2,1-4H3;6-10H,4-5H2,1-3H3;5-8H,1-4H2;6-7H,1-5H2;2*5H2,1-4H3;1-2H3;12*1H4
• InChIKey: MWAJEHJNYQBKQF-UHFFFAOYSA-N
• XLogP: 21.13
• TPSA: 351.13 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1846.60
LogP ≤ 5	21.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane;methane;bis(methyl 2,2-dimethylbutanoate);methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl) 2,2-dimethylbutanoate?

The IUPAC name of 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane;methane;bis(methyl 2,2-dimethylbutanoate);methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl) 2,2-dimethylbutanoate (CID 159687839) is 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane;methane;bis(methyl 2,2-dimethylbutanoate);methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane;methane;bis(methyl 2,2-dimethylbutanoate);methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl) 2,2-dimethylbutanoate?

The canonical SMILES for 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane;methane;bis(methyl 2,2-dimethylbutanoate);methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl) 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.CC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC.CCC(C)(C)C(=O)OC1C2CC3CC2C(=O)OC31.CCC(C)(C)C(=O)OC1CC2CCC1(C)OC2=O.O=C1OCC2C3CCC(C3)C12.O=C1OCC2CCCCC12.

What is the InChIKey of 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane;methane;bis(methyl 2,2-dimethylbutanoate);methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl) 2,2-dimethylbutanoate?

The InChIKey is MWAJEHJNYQBKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6.C14H20O4.C14H22O4.C13H18O5.C9H12O2.C8H12O2.2C7H14O2.C2H6.12CH4/c1-5-16(2,3)15(19)22-12-7-6-8-10(9(7)13(17)20-4)14(18)21-11(8)12;1-4-14(2,3)13(16)18-11-8-5-7-6-9(8)12(15)17-10(7)11;1-5-13(2,3)12(16)17-10-8-9-6-7-14(10,4)18-11(9)15;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;10-9-8-6-2-1-5(3-6)7(8)4-11-9;9-8-7-4-2-1-3-6(7)5-10-8;2*1-5-7(2,3)6(8)9-4;1-2;;;;;;;;;;;;/h7-12H,5-6H2,1-4H3;7-11H,4-6H2,1-3H3;9-10H,5-8H2,1-4H3;6-10H,4-5H2,1-3H3;5-8H,1-4H2;6-7H,1-5H2;2*5H2,1-4H3;1-2H3;12*1H4.

What are the key properties of 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane;methane;bis(methyl 2,2-dimethylbutanoate);methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl) 2,2-dimethylbutanoate?

3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane;methane;bis(methyl 2,2-dimethylbutanoate);methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 1846.60 g/mol, XLogP of 21.13, 17 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane;methane;bis(methyl 2,2-dimethylbutanoate);methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl) 2,2-dimethylbutanoate;4-oxatricyclo[5.2.1.02,6]decan-3-one;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 159687839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).