1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C83H118O12 — CID 158636859

About 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 158636859) has the molecular formula C83H118O12 and a molecular weight of 1307.84 g/mol. Its IUPAC name is 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

• Compound Name: 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
• PubChem CID: 158636859
• Molecular Formula: C83H118O12
• Molecular Weight: 1307.84 g/mol
• Exact Mass: 1306.86
• IUPAC Name: 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
• SMILES: CC1C(C)C2CC1C1C3CC(C(=O)OC4C5CC6C(=O)OC4C6C5)C(C3)C21.CC1C(C)C2CC1C1C3CC(C(=O)OC4C5CC6C4OC(=O)C6C5C)C(C3)C21.CC1C2CC(C(=O)OC34CC5CC(CC(C5)C3)C4)C(C2)C1C.CC1C2CC(C(=O)OC3CCCCC3)C(C2)C1C
• InChI: InChI=1S/C24H32O4.C23H30O4.C20H30O2.C16H26O2/c1-8-9(2)13-6-12(8)19-11-4-15(20(13)19)16(5-11)23(25)27-21-14-7-17-18(10(14)3)24(26)28-22(17)21;1-8-9(2)13-7-12(8)18-10-3-14(19(13)18)16(4-10)22(24)26-20-11-5-15-17(6-11)23(25)27-21(15)20;1-11-12(2)17-6-16(11)7-18(17)19(21)22-20-8-13-3-14(9-20)5-15(4-13)10-20;1-10-11(2)14-8-12(10)9-15(14)16(17)18-13-6-4-3-5-7-13/h8-22H,4-7H2,1-3H3;8-21H,3-7H2,1-2H3;11-18H,3-10H2,1-2H3;10-15H,3-9H2,1-2H3
• InChIKey: HZWKOVAXEPOJPB-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.84
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The IUPAC name of 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 158636859) is 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

What is the SMILES notation for 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The canonical SMILES for 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC1C(C)C2CC1C1C3CC(C(=O)OC4C5CC6C(=O)OC4C6C5)C(C3)C21.CC1C(C)C2CC1C1C3CC(C(=O)OC4C5CC6C4OC(=O)C6C5C)C(C3)C21.CC1C2CC(C(=O)OC34CC5CC(CC(C5)C3)C4)C(C2)C1C.CC1C2CC(C(=O)OC3CCCCC3)C(C2)C1C.

What is the InChIKey of 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The InChIKey is HZWKOVAXEPOJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4.C23H30O4.C20H30O2.C16H26O2/c1-8-9(2)13-6-12(8)19-11-4-15(20(13)19)16(5-11)23(25)27-21-14-7-17-18(10(14)3)24(26)28-22(17)21;1-8-9(2)13-7-12(8)18-10-3-14(19(13)18)16(4-10)22(24)26-20-11-5-15-17(6-11)23(25)27-21(15)20;1-11-12(2)17-6-16(11)7-18(17)19(21)22-20-8-13-3-14(9-20)5-15(4-13)10-20;1-10-11(2)14-8-12(10)9-15(14)16(17)18-13-6-4-3-5-7-13/h8-22H,4-7H2,1-3H3;8-21H,3-7H2,1-2H3;11-18H,3-10H2,1-2H3;10-15H,3-9H2,1-2H3.

What are the key properties of 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 1307.84 g/mol, XLogP of 15.04, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;cyclohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 158636859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).