[(1S,2R,6R,8S,9S)-4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

C104H148F12O26 — CID 158715680

About [(1S,2R,6R,8S,9S)-4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate

[(1S,2R,6R,8S,9S)-4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (PubChem CID 158715680) has the molecular formula C104H148F12O26 and a molecular weight of 2042.28 g/mol. Its IUPAC name is [(1S,2R,6R,8S,9S)-4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.

Molecular Properties

• Compound Name: [(1S,2R,6R,8S,9S)-4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
• PubChem CID: 158715680
• Molecular Formula: C104H148F12O26
• Molecular Weight: 2042.28 g/mol
• Exact Mass: 2041.01
• IUPAC Name: [(1S,2R,6R,8S,9S)-4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate
• SMILES: CCC(C)(C)C(=O)OC(C(C)C)C(C)C.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)Oc1c(F)c(F)c(C(F)(F)F)c(F)c1F)C2.CCC(C)(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC(c4c(F)c(F)c(F)c(F)c4F)O[C@H]3O[C@@H]21.CCC(C)(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC4(CCC(C(C)(C)C)CC4)O[C@H]3O[C@@H]21.CCC1(OC(=O)C(C)(C)CC)CCCC1
• InChI: InChI=1S/C22H19F7O6.C22H34O7.C19H17F5O7.C15H28O2.C13H24O2.C13H26O2/c1-4-20(2,3)17(30)33-14-7-5-8-15(14)34-18(31)21(8,6-7)19(32)35-16-12(25)10(23)9(22(27,28)29)11(24)13(16)26;1-7-21(5,6)19(24)27-15-13-14(25-17(15)23)16-18(26-13)29-22(28-16)10-8-12(9-11-22)20(2,3)4;1-4-19(2,3)18(26)30-13-11-12(27-15(13)25)14-17(28-11)31-16(29-14)5-6(20)8(22)10(24)9(23)7(5)21;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-8-13(6,7)12(14)15-11(9(2)3)10(4)5/h7-8,14-15H,4-6H2,1-3H3;12-16,18H,7-11H2,1-6H3;11-14,16-17H,4H2,1-3H3;12H,6-11H2,1-5H3;5-10H2,1-4H3;9-11H,8H2,1-7H3/t;12?,13-,14-,15-,16+,18+,22?;11-,12-,13-,14+,16?,17+;;;/m.00.../s1
• InChIKey: IJGWWHHMLOOKQK-UMUGARMHSA-N
• XLogP: 22.25
• TPSA: 318.38 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2042.28
LogP ≤ 5	22.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,8S,9S)-4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

The IUPAC name of [(1S,2R,6R,8S,9S)-4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate (CID 158715680) is [(1S,2R,6R,8S,9S)-4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate.

What is the SMILES notation for [(1S,2R,6R,8S,9S)-4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

The canonical SMILES for [(1S,2R,6R,8S,9S)-4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is CCC(C)(C)C(=O)OC(C(C)C)C(C)C.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C(=O)Oc1c(F)c(F)c(C(F)(F)F)c(F)c1F)C2.CCC(C)(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC(c4c(F)c(F)c(F)c(F)c4F)O[C@H]3O[C@@H]21.CCC(C)(C)C(=O)O[C@@H]1C(=O)O[C@@H]2[C@H]3OC4(CCC(C(C)(C)C)CC4)O[C@H]3O[C@@H]21.CCC1(OC(=O)C(C)(C)CC)CCCC1.

What is the InChIKey of [(1S,2R,6R,8S,9S)-4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

The InChIKey is IJGWWHHMLOOKQK-UMUGARMHSA-N. The full InChI is InChI=1S/C22H19F7O6.C22H34O7.C19H17F5O7.C15H28O2.C13H24O2.C13H26O2/c1-4-20(2,3)17(30)33-14-7-5-8-15(14)34-18(31)21(8,6-7)19(32)35-16-12(25)10(23)9(22(27,28)29)11(24)13(16)26;1-7-21(5,6)19(24)27-15-13-14(25-17(15)23)16-18(26-13)29-22(28-16)10-8-12(9-11-22)20(2,3)4;1-4-19(2,3)18(26)30-13-11-12(27-15(13)25)14-17(28-11)31-16(29-14)5-6(20)8(22)10(24)9(23)7(5)21;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-8-13(6,7)12(14)15-11(9(2)3)10(4)5/h7-8,14-15H,4-6H2,1-3H3;12-16,18H,7-11H2,1-6H3;11-14,16-17H,4H2,1-3H3;12H,6-11H2,1-5H3;5-10H2,1-4H3;9-11H,8H2,1-7H3/t;12?,13-,14-,15-,16+,18+,22?;11-,12-,13-,14+,16?,17+;;;/m.00.../s1.

What are the key properties of [(1S,2R,6R,8S,9S)-4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate?

[(1S,2R,6R,8S,9S)-4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate has a molecular weight of 2042.28 g/mol, XLogP of 22.25, 25 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,6R,8S,9S)-4'-tert-butyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclohexane]-9-yl] 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;[(1S,2R,6R,8S,9S)-10-oxo-4-(2,3,4,5,6-pentafluorophenyl)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl] 2,2-dimethylbutanoate;[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate is sourced from PubChem (CID 158715680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).