bis(1-adamantylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate);cyclohexyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate

C71H110O15 — CID 160929816

About bis(1-adamantylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate);cyclohexyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate

bis(1-adamantylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate);cyclohexyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 160929816) has the molecular formula C71H110O15 and a molecular weight of 1203.65 g/mol. Its IUPAC name is bis(1-adamantylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate);cyclohexyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: bis(1-adamantylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate);cyclohexyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 160929816
• Molecular Formula: C71H110O15
• Molecular Weight: 1203.65 g/mol
• Exact Mass: 1202.78
• IUPAC Name: bis(1-adamantylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate);cyclohexyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CCC(C)(C)C(=O)OC1CC2CC(C(=O)OCOC3CCCCC3)C1C2.CCC(C)C(=O)OC1CC2CC(C(=O)OCOCC34CC5CC(CC(C5)C3)C4)C1C2.CCC(C)C(=O)OC1CC2CC(C(=O)OCOCC34CC5CC(CC(C5)C3)C4)C1C2
• InChI: InChI=1S/2C25H38O5.C21H34O5/c2*1-3-15(2)23(26)30-22-9-16-7-20(22)21(8-16)24(27)29-14-28-13-25-10-17-4-18(11-25)6-19(5-17)12-25;1-4-21(2,3)20(23)26-18-12-14-10-16(18)17(11-14)19(22)25-13-24-15-8-6-5-7-9-15/h2*15-22H,3-14H2,1-2H3;14-18H,4-13H2,1-3H3
• InChIKey: STCQXKUTHHUPAQ-UHFFFAOYSA-N
• XLogP: 13.68
• TPSA: 185.49 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.65
LogP ≤ 5	13.68
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 bis(1-adamantylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate);cyclohexyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of bis(1-adamantylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate);cyclohexyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate (CID 160929816) is bis(1-adamantylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate);cyclohexyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for bis(1-adamantylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate);cyclohexyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for bis(1-adamantylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate);cyclohexyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate is CCC(C)(C)C(=O)OC1CC2CC(C(=O)OCOC3CCCCC3)C1C2.CCC(C)C(=O)OC1CC2CC(C(=O)OCOCC34CC5CC(CC(C5)C3)C4)C1C2.CCC(C)C(=O)OC1CC2CC(C(=O)OCOCC34CC5CC(CC(C5)C3)C4)C1C2.

What is the InChIKey of bis(1-adamantylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate);cyclohexyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is STCQXKUTHHUPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H38O5.C21H34O5/c2*1-3-15(2)23(26)30-22-9-16-7-20(22)21(8-16)24(27)29-14-28-13-25-10-17-4-18(11-25)6-19(5-17)12-25;1-4-21(2,3)20(23)26-18-12-14-10-16(18)17(11-14)19(22)25-13-24-15-8-6-5-7-9-15/h2*15-22H,3-14H2,1-2H3;14-18H,4-13H2,1-3H3.

What are the key properties of bis(1-adamantylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate);cyclohexyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate?

bis(1-adamantylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate);cyclohexyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1203.65 g/mol, XLogP of 13.68, 23 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-adamantylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate);cyclohexyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 160929816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).