(3-ethoxycarbonyloxy-1-adamantyl)methyl acetate;(5-methoxycarbonyloxy-2-adamantyl) acetate;methyl 3-(2-acetyloxyethoxy)adamantane-1-carboxylate;methyl 2-(2-acetyloxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C60H86O22 — CID 159217326

About (3-ethoxycarbonyloxy-1-adamantyl)methyl acetate;(5-methoxycarbonyloxy-2-adamantyl) acetate;methyl 3-(2-acetyloxyethoxy)adamantane-1-carboxylate;methyl 2-(2-acetyloxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(3-ethoxycarbonyloxy-1-adamantyl)methyl acetate;(5-methoxycarbonyloxy-2-adamantyl) acetate;methyl 3-(2-acetyloxyethoxy)adamantane-1-carboxylate;methyl 2-(2-acetyloxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 159217326) has the molecular formula C60H86O22 and a molecular weight of 1159.33 g/mol. Its IUPAC name is (3-ethoxycarbonyloxy-1-adamantyl)methyl acetate;(5-methoxycarbonyloxy-2-adamantyl) acetate;methyl 3-(2-acetyloxyethoxy)adamantane-1-carboxylate;methyl 2-(2-acetyloxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: (3-ethoxycarbonyloxy-1-adamantyl)methyl acetate;(5-methoxycarbonyloxy-2-adamantyl) acetate;methyl 3-(2-acetyloxyethoxy)adamantane-1-carboxylate;methyl 2-(2-acetyloxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 159217326
• Molecular Formula: C60H86O22
• Molecular Weight: 1159.33 g/mol
• Exact Mass: 1158.56
• IUPAC Name: (3-ethoxycarbonyloxy-1-adamantyl)methyl acetate;(5-methoxycarbonyloxy-2-adamantyl) acetate;methyl 3-(2-acetyloxyethoxy)adamantane-1-carboxylate;methyl 2-(2-acetyloxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: CCOC(=O)OC12CC3CC(CC(COC(C)=O)(C3)C1)C2.COC(=O)C12CC3CC(CC(OCCOC(C)=O)(C3)C1)C2.COC(=O)C1C2CC3C(OC(=O)C31)C2OCCOC(C)=O.COC(=O)OC12CC3CC(C1)C(OC(C)=O)C(C3)C2
• InChI: InChI=1S/2C16H24O5.C14H18O7.C14H20O5/c1-11(17)20-3-4-21-16-8-12-5-13(9-16)7-15(6-12,10-16)14(18)19-2;1-3-19-14(18)21-16-7-12-4-13(8-16)6-15(5-12,9-16)10-20-11(2)17;1-6(15)19-3-4-20-11-7-5-8-10(9(7)13(16)18-2)14(17)21-12(8)11;1-8(15)18-12-10-3-9-4-11(12)7-14(5-9,6-10)19-13(16)17-2/h2*12-13H,3-10H2,1-2H3;7-12H,3-5H2,1-2H3;9-12H,3-7H2,1-2H3
• InChIKey: KRFUSHXMZJVCRN-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 273.62 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.33
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-ethoxycarbonyloxy-1-adamantyl)methyl acetate;(5-methoxycarbonyloxy-2-adamantyl) acetate;methyl 3-(2-acetyloxyethoxy)adamantane-1-carboxylate;methyl 2-(2-acetyloxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of (3-ethoxycarbonyloxy-1-adamantyl)methyl acetate;(5-methoxycarbonyloxy-2-adamantyl) acetate;methyl 3-(2-acetyloxyethoxy)adamantane-1-carboxylate;methyl 2-(2-acetyloxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 159217326) is (3-ethoxycarbonyloxy-1-adamantyl)methyl acetate;(5-methoxycarbonyloxy-2-adamantyl) acetate;methyl 3-(2-acetyloxyethoxy)adamantane-1-carboxylate;methyl 2-(2-acetyloxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for (3-ethoxycarbonyloxy-1-adamantyl)methyl acetate;(5-methoxycarbonyloxy-2-adamantyl) acetate;methyl 3-(2-acetyloxyethoxy)adamantane-1-carboxylate;methyl 2-(2-acetyloxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for (3-ethoxycarbonyloxy-1-adamantyl)methyl acetate;(5-methoxycarbonyloxy-2-adamantyl) acetate;methyl 3-(2-acetyloxyethoxy)adamantane-1-carboxylate;methyl 2-(2-acetyloxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCOC(=O)OC12CC3CC(CC(COC(C)=O)(C3)C1)C2.COC(=O)C12CC3CC(CC(OCCOC(C)=O)(C3)C1)C2.COC(=O)C1C2CC3C(OC(=O)C31)C2OCCOC(C)=O.COC(=O)OC12CC3CC(C1)C(OC(C)=O)C(C3)C2.

What is the InChIKey of (3-ethoxycarbonyloxy-1-adamantyl)methyl acetate;(5-methoxycarbonyloxy-2-adamantyl) acetate;methyl 3-(2-acetyloxyethoxy)adamantane-1-carboxylate;methyl 2-(2-acetyloxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is KRFUSHXMZJVCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H24O5.C14H18O7.C14H20O5/c1-11(17)20-3-4-21-16-8-12-5-13(9-16)7-15(6-12,10-16)14(18)19-2;1-3-19-14(18)21-16-7-12-4-13(8-16)6-15(5-12,9-16)10-20-11(2)17;1-6(15)19-3-4-20-11-7-5-8-10(9(7)13(16)18-2)14(17)21-12(8)11;1-8(15)18-12-10-3-9-4-11(12)7-14(5-9,6-10)19-13(16)17-2/h2*12-13H,3-10H2,1-2H3;7-12H,3-5H2,1-2H3;9-12H,3-7H2,1-2H3.

What are the key properties of (3-ethoxycarbonyloxy-1-adamantyl)methyl acetate;(5-methoxycarbonyloxy-2-adamantyl) acetate;methyl 3-(2-acetyloxyethoxy)adamantane-1-carboxylate;methyl 2-(2-acetyloxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

(3-ethoxycarbonyloxy-1-adamantyl)methyl acetate;(5-methoxycarbonyloxy-2-adamantyl) acetate;methyl 3-(2-acetyloxyethoxy)adamantane-1-carboxylate;methyl 2-(2-acetyloxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 1159.33 g/mol, XLogP of 7.33, 16 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3-ethoxycarbonyloxy-1-adamantyl)methyl acetate;(5-methoxycarbonyloxy-2-adamantyl) acetate;methyl 3-(2-acetyloxyethoxy)adamantane-1-carboxylate;methyl 2-(2-acetyloxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 159217326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).