[9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl]methyl 2,2-dimethylpropanoate;(2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-ylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C71H104O21 — CID 167694507

About [9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl]methyl 2,2-dimethylpropanoate;(2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-ylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

[9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl]methyl 2,2-dimethylpropanoate;(2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-ylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 167694507) has the molecular formula C71H104O21 and a molecular weight of 1293.59 g/mol. Its IUPAC name is [9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl]methyl 2,2-dimethylpropanoate;(2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-ylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: [9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl]methyl 2,2-dimethylpropanoate;(2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-ylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 167694507
• Molecular Formula: C71H104O21
• Molecular Weight: 1293.59 g/mol
• Exact Mass: 1292.71
• IUPAC Name: [9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl]methyl 2,2-dimethylpropanoate;(2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-ylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: CC(C)C1CCCC1OC(=O)C1C2CC3C1C(=O)OC3(COC(=O)C(C)(C)C)C2.CCC1CCCC1OC(=O)C1C2CC3C1C(=O)OC3(COC(=O)C(C)(C)C)C2.CCOC(C)OC1C(=O)OC2C3OC4(OC3OC12)C1CC2CC4CC(COC(=O)C(C)(C)C)(C2)C1
• InChI: InChI=1S/C26H38O9.C23H34O6.C22H32O6/c1-6-29-13(2)31-19-17-18(32-21(19)27)20-22(33-17)35-26(34-20)15-7-14-8-16(26)11-25(9-14,10-15)12-30-23(28)24(3,4)5;1-12(2)14-7-6-8-16(14)28-19(24)17-13-9-15-18(17)20(25)29-23(15,10-13)11-27-21(26)22(3,4)5;1-5-12-7-6-8-15(12)27-18(23)16-13-9-14-17(16)19(24)28-22(14,10-13)11-26-20(25)21(2,3)4/h13-20,22H,6-12H2,1-5H3;12-18H,6-11H2,1-5H3;12-17H,5-11H2,1-4H3
• InChIKey: XLHBLFRWHJEACI-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 256.55 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.59
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl]methyl 2,2-dimethylpropanoate;(2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-ylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of [9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl]methyl 2,2-dimethylpropanoate;(2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-ylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 167694507) is [9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl]methyl 2,2-dimethylpropanoate;(2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-ylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for [9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl]methyl 2,2-dimethylpropanoate;(2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-ylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for [9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl]methyl 2,2-dimethylpropanoate;(2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-ylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(C)C1CCCC1OC(=O)C1C2CC3C1C(=O)OC3(COC(=O)C(C)(C)C)C2.CCC1CCCC1OC(=O)C1C2CC3C1C(=O)OC3(COC(=O)C(C)(C)C)C2.CCOC(C)OC1C(=O)OC2C3OC4(OC3OC12)C1CC2CC4CC(COC(=O)C(C)(C)C)(C2)C1.

What is the InChIKey of [9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl]methyl 2,2-dimethylpropanoate;(2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-ylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is XLHBLFRWHJEACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O9.C23H34O6.C22H32O6/c1-6-29-13(2)31-19-17-18(32-21(19)27)20-22(33-17)35-26(34-20)15-7-14-8-16(26)11-25(9-14,10-15)12-30-23(28)24(3,4)5;1-12(2)14-7-6-8-16(14)28-19(24)17-13-9-15-18(17)20(25)29-23(15,10-13)11-27-21(26)22(3,4)5;1-5-12-7-6-8-15(12)27-18(23)16-13-9-14-17(16)19(24)28-22(14,10-13)11-26-20(25)21(2,3)4/h13-20,22H,6-12H2,1-5H3;12-18H,6-11H2,1-5H3;12-17H,5-11H2,1-4H3.

What are the key properties of [9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl]methyl 2,2-dimethylpropanoate;(2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-ylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

[9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl]methyl 2,2-dimethylpropanoate;(2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-ylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 1293.59 g/mol, XLogP of 9.71, 16 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [9-(1-ethoxyethoxy)-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl]methyl 2,2-dimethylpropanoate;(2-ethylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-propan-2-ylcyclopentyl) 3-(2,2-dimethylpropanoyloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 167694507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).