5-O-(3-aminoprop-1-en-2-yl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;1-ethoxyethyl 5-(2-hydroperoxyprop-1-enylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-O-(ethoxymethyl) 5-O-(1-hydroperoxyethenyl) 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

C108H162N2O29 — CID 91065997

About 5-O-(3-aminoprop-1-en-2-yl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;1-ethoxyethyl 5-(2-hydroperoxyprop-1-enylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-O-(ethoxymethyl) 5-O-(1-hydroperoxyethenyl) 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-(3-aminoprop-1-en-2-yl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;1-ethoxyethyl 5-(2-hydroperoxyprop-1-enylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-O-(ethoxymethyl) 5-O-(1-hydroperoxyethenyl) 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 91065997) has the molecular formula C108H162N2O29 and a molecular weight of 1952.47 g/mol. Its IUPAC name is 5-O-(3-aminoprop-1-en-2-yl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;1-ethoxyethyl 5-(2-hydroperoxyprop-1-enylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-O-(ethoxymethyl) 5-O-(1-hydroperoxyethenyl) 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-(3-aminoprop-1-en-2-yl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;1-ethoxyethyl 5-(2-hydroperoxyprop-1-enylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-O-(ethoxymethyl) 5-O-(1-hydroperoxyethenyl) 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: 91065997
• Molecular Formula: C108H162N2O29
• Molecular Weight: 1952.47 g/mol
• Exact Mass: 1951.13
• IUPAC Name: 5-O-(3-aminoprop-1-en-2-yl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;1-ethoxyethyl 5-(2-hydroperoxyprop-1-enylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-O-(ethoxymethyl) 5-O-(1-hydroperoxyethenyl) 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=C(CN)OC(=O)C1C2CC(C1C(=O)OC(C)OCC)C1C3CC(C(C)C3C)C21.C=C(OO)OC(=O)C1C2CC(C1C(=O)OCOCC)C1C3CC(C(C)C3C)C21.CCOC(C)OC(=O)C1C2CC(C1C(=O)NC=C(C)OO)C1C3CC(C(C)C3C)C21.CCOCOC(=O)C1C2CC(C1C(=O)OC)C1C3CC(C(C)C3C)C21.CCOCOC(=O)C1C2CC(C1C(=O)OCCO)C1C3CC(C(C)C3C)C21
• InChI: InChI=1S/C23H35NO6.C23H35NO5.C21H30O7.C21H32O6.C20H30O5/c1-6-28-13(5)29-23(26)21-17-8-16(20(21)22(25)24-9-10(2)30-27)18-14-7-15(19(17)18)12(4)11(14)3;1-6-27-13(5)29-23(26)21-17-8-16(20(21)22(25)28-10(2)9-24)18-14-7-15(19(17)18)12(4)11(14)3;1-5-25-8-26-20(22)18-14-7-15(19(18)21(23)27-11(4)28-24)17-13-6-12(16(14)17)9(2)10(13)3;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/h9,11-21,27H,6-8H2,1-5H3,(H,24,25);11-21H,2,6-9,24H2,1,3-5H3;9-10,12-19,24H,4-8H2,1-3H3;10-19,22H,4-9H2,1-3H3;9-18H,5-8H2,1-4H3
• InChIKey: QMTBEEHNJMNPCB-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 417.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 33
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1952.47
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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'}

Frequently Asked Questions

What is the IUPAC name of 5-O-(3-aminoprop-1-en-2-yl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;1-ethoxyethyl 5-(2-hydroperoxyprop-1-enylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-O-(ethoxymethyl) 5-O-(1-hydroperoxyethenyl) 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-(3-aminoprop-1-en-2-yl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;1-ethoxyethyl 5-(2-hydroperoxyprop-1-enylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-O-(ethoxymethyl) 5-O-(1-hydroperoxyethenyl) 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 91065997) is 5-O-(3-aminoprop-1-en-2-yl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;1-ethoxyethyl 5-(2-hydroperoxyprop-1-enylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-O-(ethoxymethyl) 5-O-(1-hydroperoxyethenyl) 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-(3-aminoprop-1-en-2-yl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;1-ethoxyethyl 5-(2-hydroperoxyprop-1-enylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-O-(ethoxymethyl) 5-O-(1-hydroperoxyethenyl) 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-(3-aminoprop-1-en-2-yl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;1-ethoxyethyl 5-(2-hydroperoxyprop-1-enylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-O-(ethoxymethyl) 5-O-(1-hydroperoxyethenyl) 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=C(CN)OC(=O)C1C2CC(C1C(=O)OC(C)OCC)C1C3CC(C(C)C3C)C21.C=C(OO)OC(=O)C1C2CC(C1C(=O)OCOCC)C1C3CC(C(C)C3C)C21.CCOC(C)OC(=O)C1C2CC(C1C(=O)NC=C(C)OO)C1C3CC(C(C)C3C)C21.CCOCOC(=O)C1C2CC(C1C(=O)OC)C1C3CC(C(C)C3C)C21.CCOCOC(=O)C1C2CC(C1C(=O)OCCO)C1C3CC(C(C)C3C)C21.

What is the InChIKey of 5-O-(3-aminoprop-1-en-2-yl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;1-ethoxyethyl 5-(2-hydroperoxyprop-1-enylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-O-(ethoxymethyl) 5-O-(1-hydroperoxyethenyl) 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 QMTBEEHNJMNPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO6.C23H35NO5.C21H30O7.C21H32O6.C20H30O5/c1-6-28-13(5)29-23(26)21-17-8-16(20(21)22(25)24-9-10(2)30-27)18-14-7-15(19(17)18)12(4)11(14)3;1-6-27-13(5)29-23(26)21-17-8-16(20(21)22(25)28-10(2)9-24)18-14-7-15(19(17)18)12(4)11(14)3;1-5-25-8-26-20(22)18-14-7-15(19(18)21(23)27-11(4)28-24)17-13-6-12(16(14)17)9(2)10(13)3;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/h9,11-21,27H,6-8H2,1-5H3,(H,24,25);11-21H,2,6-9,24H2,1,3-5H3;9-10,12-19,24H,4-8H2,1-3H3;10-19,22H,4-9H2,1-3H3;9-18H,5-8H2,1-4H3.

What are the key properties of 5-O-(3-aminoprop-1-en-2-yl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;1-ethoxyethyl 5-(2-hydroperoxyprop-1-enylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-O-(ethoxymethyl) 5-O-(1-hydroperoxyethenyl) 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-(3-aminoprop-1-en-2-yl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;1-ethoxyethyl 5-(2-hydroperoxyprop-1-enylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-O-(ethoxymethyl) 5-O-(1-hydroperoxyethenyl) 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 1952.47 g/mol, XLogP of 14.27, 33 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-(3-aminoprop-1-en-2-yl) 4-O-(1-ethoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;1-ethoxyethyl 5-(2-hydroperoxyprop-1-enylcarbamoyl)-9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;4-O-(ethoxymethyl) 5-O-(1-hydroperoxyethenyl) 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 91065997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).