[1-(1-adamantylmethoxy)-2,2-diethylbutyl] 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;[2-bicyclo[2.2.1]heptanyloxy-(1-ethylcyclopentyl)methyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;[3-methoxy-2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propyl] 2-[4-(2-methylbutan-2-yl)phenoxy]acetate;(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2,2-dimethylbutanoate

C114H183F3O25 — CID 157173517

About [1-(1-adamantylmethoxy)-2,2-diethylbutyl] 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;[2-bicyclo[2.2.1]heptanyloxy-(1-ethylcyclopentyl)methyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;[3-methoxy-2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propyl] 2-[4-(2-methylbutan-2-yl)phenoxy]acetate;(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2,2-dimethylbutanoate

[1-(1-adamantylmethoxy)-2,2-diethylbutyl] 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;[2-bicyclo[2.2.1]heptanyloxy-(1-ethylcyclopentyl)methyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;[3-methoxy-2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propyl] 2-[4-(2-methylbutan-2-yl)phenoxy]acetate;(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2,2-dimethylbutanoate (PubChem CID 157173517) has the molecular formula C114H183F3O25 and a molecular weight of 2010.69 g/mol. Its IUPAC name is [1-(1-adamantylmethoxy)-2,2-diethylbutyl] 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;[2-bicyclo[2.2.1]heptanyloxy-(1-ethylcyclopentyl)methyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;[3-methoxy-2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propyl] 2-[4-(2-methylbutan-2-yl)phenoxy]acetate;(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [1-(1-adamantylmethoxy)-2,2-diethylbutyl] 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;[2-bicyclo[2.2.1]heptanyloxy-(1-ethylcyclopentyl)methyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;[3-methoxy-2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propyl] 2-[4-(2-methylbutan-2-yl)phenoxy]acetate;(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2,2-dimethylbutanoate
• PubChem CID: 157173517
• Molecular Formula: C114H183F3O25
• Molecular Weight: 2010.69 g/mol
• Exact Mass: 2009.30
• IUPAC Name: [1-(1-adamantylmethoxy)-2,2-diethylbutyl] 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;[2-bicyclo[2.2.1]heptanyloxy-(1-ethylcyclopentyl)methyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;[3-methoxy-2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propyl] 2-[4-(2-methylbutan-2-yl)phenoxy]acetate;(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(OC)C(C)(C)C.CCC(C)(C)C(=O)OC1CC2CC(C(=O)OC(OCC34CC5CC(CC(C5)C3)C4)C(CC)(CC)CC)C1C2.CCC(C)(C)C(=O)OC1OC(C)CC12CCCCC2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(OC1CC3CCC1C3)C1(CC)CCCC1)C2.CCC(C)(C)c1ccc(OCC(=O)OC(OCC(F)(F)F)C(C)(C)COC)cc1
• InChI: InChI=1S/C33H54O5.C32H46O9.C21H31F3O5.C16H28O3.C12H24O3/c1-7-31(5,6)29(35)37-27-16-21-14-25(27)26(15-21)28(34)38-30(33(8-2,9-3)10-4)36-20-32-17-22-11-23(18-32)13-24(12-22)19-32;1-5-30(3,4)26(34)37-17-23(33)39-24-20-15-21-25(24)40-27(35)32(21,16-20)28(36)41-29(31(6-2)11-7-8-12-31)38-22-14-18-9-10-19(22)13-18;1-7-19(2,3)15-8-10-16(11-9-15)27-12-17(25)29-18(20(4,5)13-26-6)28-14-21(22,23)24;1-5-15(3,4)13(17)19-14-16(11-12(2)18-14)9-7-6-8-10-16;1-8-12(5,6)9(13)15-10(14-7)11(2,3)4/h21-27,30H,7-20H2,1-6H3;18-22,24-25,29H,5-17H2,1-4H3;8-11,18H,7,12-14H2,1-6H3;12,14H,5-11H2,1-4H3;10H,8H2,1-7H3
• InChIKey: ANTBCZZTNMXPRT-UHFFFAOYSA-N
• XLogP: 24.48
• TPSA: 301.31 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 41
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2010.69
LogP ≤ 5	24.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantylmethoxy)-2,2-diethylbutyl] 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;[2-bicyclo[2.2.1]heptanyloxy-(1-ethylcyclopentyl)methyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;[3-methoxy-2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propyl] 2-[4-(2-methylbutan-2-yl)phenoxy]acetate;(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2,2-dimethylbutanoate?

The IUPAC name of [1-(1-adamantylmethoxy)-2,2-diethylbutyl] 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;[2-bicyclo[2.2.1]heptanyloxy-(1-ethylcyclopentyl)methyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;[3-methoxy-2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propyl] 2-[4-(2-methylbutan-2-yl)phenoxy]acetate;(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2,2-dimethylbutanoate (CID 157173517) is [1-(1-adamantylmethoxy)-2,2-diethylbutyl] 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;[2-bicyclo[2.2.1]heptanyloxy-(1-ethylcyclopentyl)methyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;[3-methoxy-2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propyl] 2-[4-(2-methylbutan-2-yl)phenoxy]acetate;(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for [1-(1-adamantylmethoxy)-2,2-diethylbutyl] 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;[2-bicyclo[2.2.1]heptanyloxy-(1-ethylcyclopentyl)methyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;[3-methoxy-2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propyl] 2-[4-(2-methylbutan-2-yl)phenoxy]acetate;(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2,2-dimethylbutanoate?

The canonical SMILES for [1-(1-adamantylmethoxy)-2,2-diethylbutyl] 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;[2-bicyclo[2.2.1]heptanyloxy-(1-ethylcyclopentyl)methyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;[3-methoxy-2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propyl] 2-[4-(2-methylbutan-2-yl)phenoxy]acetate;(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(OC)C(C)(C)C.CCC(C)(C)C(=O)OC1CC2CC(C(=O)OC(OCC34CC5CC(CC(C5)C3)C4)C(CC)(CC)CC)C1C2.CCC(C)(C)C(=O)OC1OC(C)CC12CCCCC2.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C(=O)OC(OC1CC3CCC1C3)C1(CC)CCCC1)C2.CCC(C)(C)c1ccc(OCC(=O)OC(OCC(F)(F)F)C(C)(C)COC)cc1.

What is the InChIKey of [1-(1-adamantylmethoxy)-2,2-diethylbutyl] 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;[2-bicyclo[2.2.1]heptanyloxy-(1-ethylcyclopentyl)methyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;[3-methoxy-2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propyl] 2-[4-(2-methylbutan-2-yl)phenoxy]acetate;(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2,2-dimethylbutanoate?

The InChIKey is ANTBCZZTNMXPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O5.C32H46O9.C21H31F3O5.C16H28O3.C12H24O3/c1-7-31(5,6)29(35)37-27-16-21-14-25(27)26(15-21)28(34)38-30(33(8-2,9-3)10-4)36-20-32-17-22-11-23(18-32)13-24(12-22)19-32;1-5-30(3,4)26(34)37-17-23(33)39-24-20-15-21-25(24)40-27(35)32(21,16-20)28(36)41-29(31(6-2)11-7-8-12-31)38-22-14-18-9-10-19(22)13-18;1-7-19(2,3)15-8-10-16(11-9-15)27-12-17(25)29-18(20(4,5)13-26-6)28-14-21(22,23)24;1-5-15(3,4)13(17)19-14-16(11-12(2)18-14)9-7-6-8-10-16;1-8-12(5,6)9(13)15-10(14-7)11(2,3)4/h21-27,30H,7-20H2,1-6H3;18-22,24-25,29H,5-17H2,1-4H3;8-11,18H,7,12-14H2,1-6H3;12,14H,5-11H2,1-4H3;10H,8H2,1-7H3.

What are the key properties of [1-(1-adamantylmethoxy)-2,2-diethylbutyl] 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;[2-bicyclo[2.2.1]heptanyloxy-(1-ethylcyclopentyl)methyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;[3-methoxy-2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propyl] 2-[4-(2-methylbutan-2-yl)phenoxy]acetate;(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2,2-dimethylbutanoate?

[1-(1-adamantylmethoxy)-2,2-diethylbutyl] 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;[2-bicyclo[2.2.1]heptanyloxy-(1-ethylcyclopentyl)methyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;[3-methoxy-2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propyl] 2-[4-(2-methylbutan-2-yl)phenoxy]acetate;(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2,2-dimethylbutanoate has a molecular weight of 2010.69 g/mol, XLogP of 24.48, 41 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(1-adamantylmethoxy)-2,2-diethylbutyl] 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;[2-bicyclo[2.2.1]heptanyloxy-(1-ethylcyclopentyl)methyl] 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate;(1-methoxy-2,2-dimethylpropyl) 2,2-dimethylbutanoate;[3-methoxy-2,2-dimethyl-1-(2,2,2-trifluoroethoxy)propyl] 2-[4-(2-methylbutan-2-yl)phenoxy]acetate;(3-methyl-2-oxaspiro[4.5]decan-1-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 157173517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).