bis(tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate);3-O-tert-butyl 2-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-(1-ethoxyethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methane;(2-methyl-2-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;oxan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C136H252O20 — CID 159602726

About bis(tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate);3-O-tert-butyl 2-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-(1-ethoxyethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methane;(2-methyl-2-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;oxan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

bis(tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate);3-O-tert-butyl 2-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-(1-ethoxyethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methane;(2-methyl-2-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;oxan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 159602726) has the molecular formula C136H252O20 and a molecular weight of 2207.49 g/mol. Its IUPAC name is bis(tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate);3-O-tert-butyl 2-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-(1-ethoxyethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methane;(2-methyl-2-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;oxan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

• Compound Name: bis(tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate);3-O-tert-butyl 2-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-(1-ethoxyethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methane;(2-methyl-2-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;oxan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
• PubChem CID: 159602726
• Molecular Formula: C136H252O20
• Molecular Weight: 2207.49 g/mol
• Exact Mass: 2205.87
• IUPAC Name: bis(tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate);3-O-tert-butyl 2-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-(1-ethoxyethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methane;(2-methyl-2-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;oxan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC1C(C)C2CC1C(C(=O)OC1CCOC1=O)C2C(=O)OC(C)(C)C.CC1C(C)C2CC1C1C3CC(C(=O)OC(C)(C)C)C(C3)C21.CC1C(C)C2CC1C1C3CC(C(=O)OC(C)(C)C)C(C3)C21.CC1C(C)C2CC1C1C3CC(C(=O)OC4(C)C5CC6CC(C5)CC4C6)C(C3)C21.CC1C(C)C2CC1C1C3CC(C(=O)OC4CCCCO4)C(C3)C21.CCOC(C)OC(=O)C1C2CC(C(C)C2C)C1C(=O)O
• InChI: InChI=1S/C26H38O2.C20H30O3.C19H28O6.2C19H30O2.C15H24O5.18CH4/c1-12-13(2)20-11-19(12)23-16-9-21(24(20)23)22(10-16)25(27)28-26(3)17-5-14-4-15(7-17)8-18(26)6-14;1-10-11(2)14-9-13(10)18-12-7-15(19(14)18)16(8-12)20(21)23-17-5-3-4-6-22-17;1-9-10(2)12-8-11(9)14(15(12)18(22)25-19(3,4)5)17(21)24-13-6-7-23-16(13)20;2*1-9-10(2)13-8-12(9)16-11-6-14(17(13)16)15(7-11)18(20)21-19(3,4)5;1-5-19-9(4)20-15(18)13-11-6-10(7(2)8(11)3)12(13)14(16)17;;;;;;;;;;;;;;;;;;/h12-24H,4-11H2,1-3H3;10-19H,3-9H2,1-2H3;9-15H,6-8H2,1-5H3;2*9-17H,6-8H2,1-5H3;7-13H,5-6H2,1-4H3,(H,16,17);18*1H4
• InChIKey: MLROESOJNJQJPF-UHFFFAOYSA-N
• XLogP: 33.64
• TPSA: 266.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2207.49
LogP ≤ 5	33.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 bis(tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate);3-O-tert-butyl 2-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-(1-ethoxyethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methane;(2-methyl-2-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;oxan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The IUPAC name of bis(tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate);3-O-tert-butyl 2-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-(1-ethoxyethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methane;(2-methyl-2-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;oxan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 159602726) is bis(tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate);3-O-tert-butyl 2-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-(1-ethoxyethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methane;(2-methyl-2-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;oxan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

What is the SMILES notation for bis(tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate);3-O-tert-butyl 2-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-(1-ethoxyethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methane;(2-methyl-2-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;oxan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The canonical SMILES for bis(tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate);3-O-tert-butyl 2-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-(1-ethoxyethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methane;(2-methyl-2-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;oxan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC1C(C)C2CC1C(C(=O)OC1CCOC1=O)C2C(=O)OC(C)(C)C.CC1C(C)C2CC1C1C3CC(C(=O)OC(C)(C)C)C(C3)C21.CC1C(C)C2CC1C1C3CC(C(=O)OC(C)(C)C)C(C3)C21.CC1C(C)C2CC1C1C3CC(C(=O)OC4(C)C5CC6CC(C5)CC4C6)C(C3)C21.CC1C(C)C2CC1C1C3CC(C(=O)OC4CCCCO4)C(C3)C21.CCOC(C)OC(=O)C1C2CC(C(C)C2C)C1C(=O)O.

What is the InChIKey of bis(tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate);3-O-tert-butyl 2-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-(1-ethoxyethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methane;(2-methyl-2-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;oxan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

The InChIKey is MLROESOJNJQJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O2.C20H30O3.C19H28O6.2C19H30O2.C15H24O5.18CH4/c1-12-13(2)20-11-19(12)23-16-9-21(24(20)23)22(10-16)25(27)28-26(3)17-5-14-4-15(7-17)8-18(26)6-14;1-10-11(2)14-9-13(10)18-12-7-15(19(14)18)16(8-12)20(21)23-17-5-3-4-6-22-17;1-9-10(2)12-8-11(9)14(15(12)18(22)25-19(3,4)5)17(21)24-13-6-7-23-16(13)20;2*1-9-10(2)13-8-12(9)16-11-6-14(17(13)16)15(7-11)18(20)21-19(3,4)5;1-5-19-9(4)20-15(18)13-11-6-10(7(2)8(11)3)12(13)14(16)17;;;;;;;;;;;;;;;;;;/h12-24H,4-11H2,1-3H3;10-19H,3-9H2,1-2H3;9-15H,6-8H2,1-5H3;2*9-17H,6-8H2,1-5H3;7-13H,5-6H2,1-4H3,(H,16,17);18*1H4.

What are the key properties of bis(tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate);3-O-tert-butyl 2-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-(1-ethoxyethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methane;(2-methyl-2-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;oxan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?

bis(tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate);3-O-tert-butyl 2-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-(1-ethoxyethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methane;(2-methyl-2-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;oxan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 2207.49 g/mol, XLogP of 33.64, 14 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate);3-O-tert-butyl 2-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-(1-ethoxyethoxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;methane;(2-methyl-2-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;oxan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 159602726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).