5-O-tert-butyl 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-tert-butyl 4-O-[2-(methylideneamino)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroperoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate

C107H163NO27 — CID 91079630

About 5-O-tert-butyl 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-tert-butyl 4-O-[2-(methylideneamino)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroperoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate

5-O-tert-butyl 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-tert-butyl 4-O-[2-(methylideneamino)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroperoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate (PubChem CID 91079630) has the molecular formula C107H163NO27 and a molecular weight of 1895.46 g/mol. Its IUPAC name is 5-O-tert-butyl 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-tert-butyl 4-O-[2-(methylideneamino)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroperoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-tert-butyl 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-tert-butyl 4-O-[2-(methylideneamino)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroperoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
• PubChem CID: 91079630
• Molecular Formula: C107H163NO27
• Molecular Weight: 1895.46 g/mol
• Exact Mass: 1894.14
• IUPAC Name: 5-O-tert-butyl 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-tert-butyl 4-O-[2-(methylideneamino)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroperoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
• SMILES: C=NCCOC(=O)C1C2CC(C1C(=O)OC(C)(C)C)C1C3CC(C(C)C3C)C21.CC1C(C)C2CC1C1C3CC(C(C(=O)OC(C)(C)C)C3C(=O)OCCO)C21.CCOCOC(=O)C1C2CC(C1C(=O)OC)C1C3CC(C(C)C3C)C21.CCOCOC(=O)C1C2CC(C1C(=O)OCCO)C1C3CC(C(C)C3C)C21.CCOCOC(=O)C1C2CC(C1C(=O)OCCOO)C1C3CC(C(C)C3C)C21
• InChI: InChI=1S/C23H35NO4.C22H34O5.C21H32O7.C21H32O6.C20H30O5/c1-11-12(2)14-9-13(11)17-15-10-16(18(14)17)20(22(26)28-23(3,4)5)19(15)21(25)27-8-7-24-6;1-10-11(2)13-8-12(10)16-14-9-15(17(13)16)19(21(25)27-22(3,4)5)18(14)20(24)26-7-6-23;1-4-25-9-27-21(23)19-15-8-14(18(19)20(22)26-5-6-28-24)16-12-7-13(17(15)16)11(3)10(12)2;1-4-25-9-27-21(24)19-15-8-14(18(19)20(23)26-6-5-22)16-12-7-13(17(15)16)11(3)10(12)2;1-5-24-8-25-20(22)18-14-7-13(17(18)19(21)23-4)15-11-6-12(16(14)15)10(3)9(11)2/h11-20H,6-10H2,1-5H3;10-19,23H,6-9H2,1-5H3;10-19,24H,4-9H2,1-3H3;10-19,22H,4-9H2,1-3H3;9-18H,5-8H2,1-4H3
• InChIKey: AHRILQWEBUYTCJ-UHFFFAOYSA-N
• XLogP: 13.93
• TPSA: 372.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1895.46
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-tert-butyl 4-O-[2-(methylideneamino)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroperoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?

The IUPAC name of 5-O-tert-butyl 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-tert-butyl 4-O-[2-(methylideneamino)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroperoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate (CID 91079630) is 5-O-tert-butyl 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-tert-butyl 4-O-[2-(methylideneamino)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroperoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate.

What is the SMILES notation for 5-O-tert-butyl 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-tert-butyl 4-O-[2-(methylideneamino)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroperoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?

The canonical SMILES for 5-O-tert-butyl 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-tert-butyl 4-O-[2-(methylideneamino)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroperoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate is C=NCCOC(=O)C1C2CC(C1C(=O)OC(C)(C)C)C1C3CC(C(C)C3C)C21.CC1C(C)C2CC1C1C3CC(C(C(=O)OC(C)(C)C)C3C(=O)OCCO)C21.CCOCOC(=O)C1C2CC(C1C(=O)OC)C1C3CC(C(C)C3C)C21.CCOCOC(=O)C1C2CC(C1C(=O)OCCO)C1C3CC(C(C)C3C)C21.CCOCOC(=O)C1C2CC(C1C(=O)OCCOO)C1C3CC(C(C)C3C)C21.

What is the InChIKey of 5-O-tert-butyl 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-tert-butyl 4-O-[2-(methylideneamino)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroperoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?

The InChIKey is AHRILQWEBUYTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4.C22H34O5.C21H32O7.C21H32O6.C20H30O5/c1-11-12(2)14-9-13(11)17-15-10-16(18(14)17)20(22(26)28-23(3,4)5)19(15)21(25)27-8-7-24-6;1-10-11(2)13-8-12(10)16-14-9-15(17(13)16)19(21(25)27-22(3,4)5)18(14)20(24)26-7-6-23;1-4-25-9-27-21(23)19-15-8-14(18(19)20(22)26-5-6-28-24)16-12-7-13(17(15)16)11(3)10(12)2;1-4-25-9-27-21(24)19-15-8-14(18(19)20(23)26-6-5-22)16-12-7-13(17(15)16)11(3)10(12)2;1-5-24-8-25-20(22)18-14-7-13(17(18)19(21)23-4)15-11-6-12(16(14)15)10(3)9(11)2/h11-20H,6-10H2,1-5H3;10-19,23H,6-9H2,1-5H3;10-19,24H,4-9H2,1-3H3;10-19,22H,4-9H2,1-3H3;9-18H,5-8H2,1-4H3.

What are the key properties of 5-O-tert-butyl 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-tert-butyl 4-O-[2-(methylideneamino)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroperoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate?

5-O-tert-butyl 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-tert-butyl 4-O-[2-(methylideneamino)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroperoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate has a molecular weight of 1895.46 g/mol, XLogP of 13.93, 29 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-tert-butyl 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-tert-butyl 4-O-[2-(methylideneamino)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroperoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate is sourced from PubChem (CID 91079630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).