actinium;[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone;methyl 1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate

C49H66AcN2O15 — CID 159516915

About actinium;[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone;methyl 1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate

actinium;[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone;methyl 1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate (PubChem CID 159516915) has the molecular formula C49H66AcN2O15 and a molecular weight of 1150.07 g/mol. Its IUPAC name is actinium;[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone;methyl 1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate.

Molecular Properties

• Compound Name: actinium;[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone;methyl 1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
• PubChem CID: 159516915
• Molecular Formula: C49H66AcN2O15
• Molecular Weight: 1150.07 g/mol
• Exact Mass: 1149.47
• IUPAC Name: actinium;[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone;methyl 1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
• SMILES: CC12OC1CC1C(C(=O)N3CCN(CCO)CC3)=COCC12.COC(=O)C1=COC(O)C2C(C)=CCC12.COC(=O)C1=COCC2C(C)=CCC12.COC(=O)C1=COCC2C1CC1OC12C.[Ac]
• InChI: InChI=1S/C16H24N2O4.2C11H14O4.C11H14O3.Ac/c1-16-13-10-21-9-12(11(13)8-14(16)22-16)15(20)18-4-2-17(3-5-18)6-7-19;1-11-8-5-14-4-7(10(12)13-2)6(8)3-9(11)15-11;1-6-3-4-7-8(10(12)14-2)5-15-11(13)9(6)7;1-7-3-4-8-9(7)5-14-6-10(8)11(12)13-2;/h9,11,13-14,19H,2-8,10H2,1H3;4,6,8-9H,3,5H2,1-2H3;3,5,7,9,11,13H,4H2,1-2H3;3,6,8-9H,4-5H2,1-2H3
• InChIKey: WSJVAAXCHHFDFB-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 204.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1150.07
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of actinium;[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone;methyl 1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?

The IUPAC name of actinium;[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone;methyl 1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate (CID 159516915) is actinium;[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone;methyl 1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate.

What is the SMILES notation for actinium;[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone;methyl 1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?

The canonical SMILES for actinium;[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone;methyl 1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate is CC12OC1CC1C(C(=O)N3CCN(CCO)CC3)=COCC12.COC(=O)C1=COC(O)C2C(C)=CCC12.COC(=O)C1=COCC2C(C)=CCC12.COC(=O)C1=COCC2C1CC1OC12C.[Ac].

What is the InChIKey of actinium;[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone;methyl 1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?

The InChIKey is WSJVAAXCHHFDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4.2C11H14O4.C11H14O3.Ac/c1-16-13-10-21-9-12(11(13)8-14(16)22-16)15(20)18-4-2-17(3-5-18)6-7-19;1-11-8-5-14-4-7(10(12)13-2)6(8)3-9(11)15-11;1-6-3-4-7-8(10(12)14-2)5-15-11(13)9(6)7;1-7-3-4-8-9(7)5-14-6-10(8)11(12)13-2;/h9,11,13-14,19H,2-8,10H2,1H3;4,6,8-9H,3,5H2,1-2H3;3,5,7,9,11,13H,4H2,1-2H3;3,6,8-9H,4-5H2,1-2H3;.

What are the key properties of actinium;[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone;methyl 1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate?

actinium;[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone;methyl 1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate has a molecular weight of 1150.07 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-7-yl)methanone;methyl 1-hydroxy-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate is sourced from PubChem (CID 159516915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).