[(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate

C143H231F3O28 — CID 159527340

About [(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate

[(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate (PubChem CID 159527340) has the molecular formula C143H231F3O28 and a molecular weight of 2455.39 g/mol. Its IUPAC name is [(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
• PubChem CID: 159527340
• Molecular Formula: C143H231F3O28
• Molecular Weight: 2455.39 g/mol
• Exact Mass: 2453.66
• IUPAC Name: [(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
• SMILES: CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.CC1C2CC(C1C)C1(CCOC1=O)C2.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)O[C@@H]1C(=O)O[C@@H]2CCC[C@H]12.CCC(C)C(=O)OC1CC2CC(CC(C)(O)C(F)(F)F)C1C2
• InChI: InChI=1S/C19H32O2.C17H28O2.C16H25F3O3.C16H26O4.C16H26O3.C14H20O4.C14H24O2.C13H20O4.C12H18O2.C6H12O2/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-9(2)14(20)22-13-7-10-5-11(12(13)6-10)8-15(3,21)16(17,18)19;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-8-9(2)11-6-10(8)7-12(11)13(15)16-14(3,4)5;1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14;1-7-8(2)10-5-9(7)6-12(10)3-4-14-11(12)13;1-4-6(2,3)5(7)8/h13-15H,6-12H2,1-5H3;11-14H,5-10H2,1-4H3;9-13,21H,4-8H2,1-3H3;11,18-19H,4-10H2,1-3H3;11-12,18H,4-10H2,1-3H3;7-11H,4-6H2,1-3H3;8-12H,6-7H2,1-5H3;8-10H,4-7H2,1-3H3;7-10H,3-6H2,1-2H3;4H2,1-3H3,(H,7,8)/t;;;;;;;8-,9+,10-;;/m.......0../s1
• InChIKey: MCNYONYWTXMTDH-UKVAECSCSA-N
• XLogP: 29.02
• TPSA: 407.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2455.39
LogP ≤ 5	29.02
H-Bond Donors ≤ 5	5
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 [(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate?

The IUPAC name of [(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate (CID 159527340) is [(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate.

What is the SMILES notation for [(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate?

The canonical SMILES for [(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate is CC1C2CC(C(=O)OC(C)(C)C)C(C2)C1C.CC1C2CC(C1C)C1(CCOC1=O)C2.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)O[C@@H]1C(=O)O[C@@H]2CCC[C@H]12.CCC(C)C(=O)OC1CC2CC(CC(C)(O)C(F)(F)F)C1C2.

What is the InChIKey of [(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate?

The InChIKey is MCNYONYWTXMTDH-UKVAECSCSA-N. The full InChI is InChI=1S/C19H32O2.C17H28O2.C16H25F3O3.C16H26O4.C16H26O3.C14H20O4.C14H24O2.C13H20O4.C12H18O2.C6H12O2/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-9(2)14(20)22-13-7-10-5-11(12(13)6-10)8-15(3,21)16(17,18)19;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-14(2,3)13(16)18-10-7-5-8-9(6-7)12(15)17-11(8)10;1-8-9(2)11-6-10(8)7-12(11)13(15)16-14(3,4)5;1-4-13(2,3)12(15)17-10-8-6-5-7-9(8)16-11(10)14;1-7-8(2)10-5-9(7)6-12(10)3-4-14-11(12)13;1-4-6(2,3)5(7)8/h13-15H,6-12H2,1-5H3;11-14H,5-10H2,1-4H3;9-13,21H,4-8H2,1-3H3;11,18-19H,4-10H2,1-3H3;11-12,18H,4-10H2,1-3H3;7-11H,4-6H2,1-3H3;8-12H,6-7H2,1-5H3;8-10H,4-7H2,1-3H3;7-10H,3-6H2,1-2H3;4H2,1-3H3,(H,7,8)/t;;;;;;;8-,9+,10-;;/m.......0../s1.

What are the key properties of [(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate?

[(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate has a molecular weight of 2455.39 g/mol, XLogP of 29.02, 27 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aS,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate is sourced from PubChem (CID 159527340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).