(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate

C87H134O21 — CID 160644069

About (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate

(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 160644069) has the molecular formula C87H134O21 and a molecular weight of 1516.01 g/mol. Its IUPAC name is (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
• PubChem CID: 160644069
• Molecular Formula: C87H134O21
• Molecular Weight: 1516.01 g/mol
• Exact Mass: 1514.94
• IUPAC Name: (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(C)C(C)OC(=O)C1C.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C28H38O8.C20H32O2.C16H26O3.C13H22O4.C10H16O4/c1-5-27(2,3)26(32)33-12-19(29)34-22-18-11-17-20(24(30)35-23(17)22)21(18)25(31)36-28(4)15-7-13-6-14(9-15)10-16(28)8-13;1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-7-12(4,5)11(15)17-13(6)8(2)10(14)16-9(13)3;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h13-18,20-23H,5-12H2,1-4H3;12-17H,5-11H2,1-4H3;11-12,18H,4-10H2,1-3H3;8-9H,7H2,1-6H3;7H,4-6H2,1-3H3
• InChIKey: RJNZJLGSVUCJKE-UHFFFAOYSA-N
• XLogP: 14.90
• TPSA: 283.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1516.01
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The IUPAC name of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 160644069) is (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The canonical SMILES for (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)C(C)OC(=O)C1C.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C)C2CC3CC(C2)CC1C3.

What is the InChIKey of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The InChIKey is RJNZJLGSVUCJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O8.C20H32O2.C16H26O3.C13H22O4.C10H16O4/c1-5-27(2,3)26(32)33-12-19(29)34-22-18-11-17-20(24(30)35-23(17)22)21(18)25(31)36-28(4)15-7-13-6-14(9-15)10-16(28)8-13;1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-7-12(4,5)11(15)17-13(6)8(2)10(14)16-9(13)3;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h13-18,20-23H,5-12H2,1-4H3;12-17H,5-11H2,1-4H3;11-12,18H,4-10H2,1-3H3;8-9H,7H2,1-6H3;7H,4-6H2,1-3H3.

What are the key properties of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate?

(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 1516.01 g/mol, XLogP of 14.90, 20 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 160644069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).