(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;(1-methylcyclohexyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate

C149H254O39 — CID 160817633

About (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;(1-methylcyclohexyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;(1-methylcyclohexyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate (PubChem CID 160817633) has the molecular formula C149H254O39 and a molecular weight of 2669.63 g/mol. Its IUPAC name is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;(1-methylcyclohexyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate.

Molecular Properties

• Compound Name: (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;(1-methylcyclohexyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate
• PubChem CID: 160817633
• Molecular Formula: C149H254O39
• Molecular Weight: 2669.63 g/mol
• Exact Mass: 2667.79
• IUPAC Name: (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;(1-methylcyclohexyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC.CCC(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C)CCCCC1.CCC(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(CC)CC2CCC1C2.CCC(C)C(=O)OC1CC2CC1C1(CCOC1=O)C2.CCC(C)C(=O)OC1CC2CC1C1(COC(=O)C1)C2.CCC(C)C(=O)OC1CC2CC1CC21CCOC1=O.CCC(C)C(=O)OC1CC2CC1CC21COC(=O)C1
• InChI: InChI=1S/C23H32O6.C21H30O6.C16H22O6.4C15H22O4.C13H18O5.16CH4/c1-4-11(3)20(24)27-18-15-9-14-16(21(25)28-19(14)18)17(15)22(26)29-23(5-2)10-12-6-7-13(23)8-12;1-4-11(2)18(22)25-16-13-10-12-14(19(23)26-17(12)16)15(13)20(24)27-21(3)8-6-5-7-9-21;1-5-16(2,3)15(19)22-12-7-6-8-10(9(7)13(17)20-4)14(18)21-11(8)12;1-3-9(2)14(17)19-12-5-11-4-10(12)6-15(11)7-13(16)18-8-15;1-3-9(2)14(17)19-12-5-10-4-11(12)15(6-10)7-13(16)18-8-15;1-3-9(2)13(16)19-12-7-11-6-10(12)8-15(11)4-5-18-14(15)17;1-3-9(2)13(16)19-12-7-10-6-11(12)15(8-10)4-5-18-14(15)17;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;;;;;;;;;;;;;;;;/h11-19H,4-10H2,1-3H3;11-17H,4-10H2,1-3H3;7-12H,5-6H2,1-4H3;4*9-12H,3-8H2,1-2H3;6-10H,4-5H2,1-3H3;16*1H4
• InChIKey: SFCMWDVPEVAKBG-UHFFFAOYSA-N
• XLogP: 28.05
• TPSA: 508.93 Ų
• H-Bond Acceptors: 39
• Rotatable Bonds: 30
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2669.63
LogP ≤ 5	28.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;(1-methylcyclohexyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate?

The IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;(1-methylcyclohexyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate (CID 160817633) is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;(1-methylcyclohexyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate.

What is the SMILES notation for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;(1-methylcyclohexyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate?

The canonical SMILES for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;(1-methylcyclohexyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC.CCC(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C)CCCCC1.CCC(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(CC)CC2CCC1C2.CCC(C)C(=O)OC1CC2CC1C1(CCOC1=O)C2.CCC(C)C(=O)OC1CC2CC1C1(COC(=O)C1)C2.CCC(C)C(=O)OC1CC2CC1CC21CCOC1=O.CCC(C)C(=O)OC1CC2CC1CC21COC(=O)C1.

What is the InChIKey of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;(1-methylcyclohexyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate?

The InChIKey is SFCMWDVPEVAKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O6.C21H30O6.C16H22O6.4C15H22O4.C13H18O5.16CH4/c1-4-11(3)20(24)27-18-15-9-14-16(21(25)28-19(14)18)17(15)22(26)29-23(5-2)10-12-6-7-13(23)8-12;1-4-11(2)18(22)25-16-13-10-12-14(19(23)26-17(12)16)15(13)20(24)27-21(3)8-6-5-7-9-21;1-5-16(2,3)15(19)22-12-7-6-8-10(9(7)13(17)20-4)14(18)21-11(8)12;1-3-9(2)14(17)19-12-5-11-4-10(12)6-15(11)7-13(16)18-8-15;1-3-9(2)14(17)19-12-5-10-4-11(12)15(6-10)7-13(16)18-8-15;1-3-9(2)13(16)19-12-7-11-6-10(12)8-15(11)4-5-18-14(15)17;1-3-9(2)13(16)19-12-7-10-6-11(12)15(8-10)4-5-18-14(15)17;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;;;;;;;;;;;;;;;;/h11-19H,4-10H2,1-3H3;11-17H,4-10H2,1-3H3;7-12H,5-6H2,1-4H3;4*9-12H,3-8H2,1-2H3;6-10H,4-5H2,1-3H3;16*1H4.

What are the key properties of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;(1-methylcyclohexyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate?

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;(1-methylcyclohexyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate has a molecular weight of 2669.63 g/mol, XLogP of 28.05, 30 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;(1-methylcyclohexyl) 2-(2-methylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate is sourced from PubChem (CID 160817633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).