ethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;ethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methane;(4-oxo-2-adamantyl)methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate

C75H128O16 — CID 158185393

About ethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;ethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methane;(4-oxo-2-adamantyl)methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate

ethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;ethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methane;(4-oxo-2-adamantyl)methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 158185393) has the molecular formula C75H128O16 and a molecular weight of 1285.83 g/mol. Its IUPAC name is ethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;ethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methane;(4-oxo-2-adamantyl)methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: ethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;ethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methane;(4-oxo-2-adamantyl)methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 158185393
• Molecular Formula: C75H128O16
• Molecular Weight: 1285.83 g/mol
• Exact Mass: 1284.92
• IUPAC Name: ethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;ethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methane;(4-oxo-2-adamantyl)methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
• SMILES: C.C.C.C.C.C.CCC(C)(C)C(=O)OC1CC2CC(C(=O)OCOCC3C4CC5CC(C4)C(=O)C3C5)C1C2.CCOCOC(=O)C1CC2CC1C1C3CC(CC3OC(=O)C(C)(C)CC)C21.CCOCOC(=O)C1CC2CC1C1C3CC(CC3OC(=O)C(C)CC)C21
• InChI: InChI=1S/C26H38O6.C22H34O5.C21H32O5.6CH4/c1-4-26(2,3)25(29)32-22-10-15-7-18(22)20(9-15)24(28)31-13-30-12-21-16-5-14-6-17(11-16)23(27)19(21)8-14;1-5-22(3,4)21(24)27-17-10-13-9-16(17)19-14-7-12(18(13)19)8-15(14)20(23)26-11-25-6-2;1-4-11(3)20(22)26-17-9-13-8-16(17)19-14-6-12(18(13)19)7-15(14)21(23)25-10-24-5-2;;;;;;/h14-22H,4-13H2,1-3H3;12-19H,5-11H2,1-4H3;11-19H,4-10H2,1-3H3;6*1H4
• InChIKey: FZBTVUBTUBVWJZ-UHFFFAOYSA-N
• XLogP: 15.18
• TPSA: 202.56 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.83
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;ethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methane;(4-oxo-2-adamantyl)methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of ethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;ethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methane;(4-oxo-2-adamantyl)methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate (CID 158185393) is ethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;ethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methane;(4-oxo-2-adamantyl)methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for ethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;ethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methane;(4-oxo-2-adamantyl)methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for ethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;ethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methane;(4-oxo-2-adamantyl)methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate is C.C.C.C.C.C.CCC(C)(C)C(=O)OC1CC2CC(C(=O)OCOCC3C4CC5CC(C4)C(=O)C3C5)C1C2.CCOCOC(=O)C1CC2CC1C1C3CC(CC3OC(=O)C(C)(C)CC)C21.CCOCOC(=O)C1CC2CC1C1C3CC(CC3OC(=O)C(C)CC)C21.

What is the InChIKey of ethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;ethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methane;(4-oxo-2-adamantyl)methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is FZBTVUBTUBVWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O6.C22H34O5.C21H32O5.6CH4/c1-4-26(2,3)25(29)32-22-10-15-7-18(22)20(9-15)24(28)31-13-30-12-21-16-5-14-6-17(11-16)23(27)19(21)8-14;1-5-22(3,4)21(24)27-17-10-13-9-16(17)19-14-7-12(18(13)19)8-15(14)20(23)26-11-25-6-2;1-4-11(3)20(22)26-17-9-13-8-16(17)19-14-6-12(18(13)19)7-15(14)21(23)25-10-24-5-2;;;;;;/h14-22H,4-13H2,1-3H3;12-19H,5-11H2,1-4H3;11-19H,4-10H2,1-3H3;6*1H4.

What are the key properties of ethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;ethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methane;(4-oxo-2-adamantyl)methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?

ethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;ethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methane;(4-oxo-2-adamantyl)methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1285.83 g/mol, XLogP of 15.18, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;ethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methane;(4-oxo-2-adamantyl)methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 158185393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).