2-adamantyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methane;methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate

C64H116O15 — CID 157172570

About 2-adamantyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methane;methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate

2-adamantyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methane;methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 157172570) has the molecular formula C64H116O15 and a molecular weight of 1125.62 g/mol. Its IUPAC name is 2-adamantyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methane;methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 2-adamantyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methane;methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 157172570
• Molecular Formula: C64H116O15
• Molecular Weight: 1125.62 g/mol
• Exact Mass: 1124.83
• IUPAC Name: 2-adamantyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methane;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)OCOC)C1C2.CCC(C)(C)C(=O)OC1CC2CC(C(=O)OCOC3C4CC5CC(C4)CC3C5)C1C2.CCOCOC(=O)C1CC2CC(OC(=O)C(C)(C)CC)C1C2
• InChI: InChI=1S/C25H38O5.C17H28O5.C16H26O5.6CH4/c1-4-25(2,3)24(27)30-21-12-16-10-19(21)20(11-16)23(26)29-13-28-22-17-6-14-5-15(8-17)9-18(22)7-14;1-5-17(3,4)16(19)22-14-9-11-7-12(14)13(8-11)15(18)21-10-20-6-2;1-5-16(2,3)15(18)21-13-8-10-6-11(13)12(7-10)14(17)20-9-19-4;;;;;;/h14-22H,4-13H2,1-3H3;11-14H,5-10H2,1-4H3;10-13H,5-9H2,1-4H3;6*1H4
• InChIKey: ANQJAENDEJRHMD-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 185.49 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.62
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-adamantyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methane;methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of 2-adamantyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methane;methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate (CID 157172570) is 2-adamantyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methane;methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for 2-adamantyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methane;methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for 2-adamantyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methane;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)OCOC)C1C2.CCC(C)(C)C(=O)OC1CC2CC(C(=O)OCOC3C4CC5CC(C4)CC3C5)C1C2.CCOCOC(=O)C1CC2CC(OC(=O)C(C)(C)CC)C1C2.

What is the InChIKey of 2-adamantyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methane;methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is ANQJAENDEJRHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O5.C17H28O5.C16H26O5.6CH4/c1-4-25(2,3)24(27)30-21-12-16-10-19(21)20(11-16)23(26)29-13-28-22-17-6-14-5-15(8-17)9-18(22)7-14;1-5-17(3,4)16(19)22-14-9-11-7-12(14)13(8-11)15(18)21-10-20-6-2;1-5-16(2,3)15(18)21-13-8-10-6-11(13)12(7-10)14(17)20-9-19-4;;;;;;/h14-22H,4-13H2,1-3H3;11-14H,5-10H2,1-4H3;10-13H,5-9H2,1-4H3;6*1H4.

What are the key properties of 2-adamantyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methane;methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?

2-adamantyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methane;methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1125.62 g/mol, XLogP of 13.98, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-adamantyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;ethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;methane;methoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 157172570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).