(1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-methylbutan-2-yl carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] [2-methyl-2-(1-methylaziridin-2-yl)propyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] propyl carbonate;[3-[2-(1-methylaziridin-2-yl)ethoxycarbonyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethyl carbonate

C146H208N4O22 — CID 167577125

About (1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-methylbutan-2-yl carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] [2-methyl-2-(1-methylaziridin-2-yl)propyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] propyl carbonate;[3-[2-(1-methylaziridin-2-yl)ethoxycarbonyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethyl carbonate

(1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-methylbutan-2-yl carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] [2-methyl-2-(1-methylaziridin-2-yl)propyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] propyl carbonate;[3-[2-(1-methylaziridin-2-yl)ethoxycarbonyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethyl carbonate (PubChem CID 167577125) has the molecular formula C146H208N4O22 and a molecular weight of 2371.28 g/mol. Its IUPAC name is (1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-methylbutan-2-yl carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] [2-methyl-2-(1-methylaziridin-2-yl)propyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] propyl carbonate;[3-[2-(1-methylaziridin-2-yl)ethoxycarbonyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethyl carbonate.

Molecular Properties

• Compound Name: (1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-methylbutan-2-yl carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] [2-methyl-2-(1-methylaziridin-2-yl)propyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] propyl carbonate;[3-[2-(1-methylaziridin-2-yl)ethoxycarbonyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethyl carbonate
• PubChem CID: 167577125
• Molecular Formula: C146H208N4O22
• Molecular Weight: 2371.28 g/mol
• Exact Mass: 2369.53
• IUPAC Name: (1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-methylbutan-2-yl carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] [2-methyl-2-(1-methylaziridin-2-yl)propyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] propyl carbonate;[3-[2-(1-methylaziridin-2-yl)ethoxycarbonyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethyl carbonate
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)OC(C)(C)CC.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)OCC(C)(C)C1CN1C.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)OCC1CN1Cc1ccccc1.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)OCCC.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC(=O)OCCC2CN2C)cc(CCCCC)cc1OC(=O)OCCC1CN1C
• InChI: InChI=1S/C33H48N2O6.C32H41NO4.C29H43NO4.C27H40O4.C25H36O4/c1-7-8-9-10-24-18-29(40-32(36)38-15-13-25-20-34(25)5)31(28-17-23(4)11-12-27(28)22(2)3)30(19-24)41-33(37)39-16-14-26-21-35(26)6;1-5-6-8-13-25-17-29(34)31(28-16-23(4)14-15-27(28)22(2)3)30(18-25)37-32(35)36-21-26-20-33(26)19-24-11-9-7-10-12-24;1-8-9-10-11-21-15-24(31)27(23-14-20(4)12-13-22(23)19(2)3)25(16-21)34-28(32)33-18-29(5,6)26-17-30(26)7;1-8-10-11-12-20-16-23(28)25(22-15-19(5)13-14-21(22)18(3)4)24(17-20)30-26(29)31-27(6,7)9-2;1-6-8-9-10-19-15-22(26)24(23(16-19)29-25(27)28-13-7-2)21-14-18(5)11-12-20(21)17(3)4/h17-19,25-28H,2,7-16,20-21H2,1,3-6H3;7,9-12,16-18,26-28,34H,2,5-6,8,13-15,19-21H2,1,3-4H3;14-16,22-23,26,31H,2,8-13,17-18H2,1,3-7H3;15-17,21-22,28H,3,8-14H2,1-2,4-7H3;14-16,20-21,26H,3,6-13H2,1-2,4-5H3/t25?,26?,27-,28+,34?,35?;26?,27-,28+,33?;22-,23+,26?,30?;21-,22+;20-,21+/m00000/s1
• InChIKey: GRPTXLXFTILRKH-WGIRPEJISA-N
• XLogP: 36.32
• TPSA: 306.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 53
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2371.28
LogP ≤ 5	36.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-methylbutan-2-yl carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] [2-methyl-2-(1-methylaziridin-2-yl)propyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] propyl carbonate;[3-[2-(1-methylaziridin-2-yl)ethoxycarbonyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethyl carbonate?

The IUPAC name of (1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-methylbutan-2-yl carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] [2-methyl-2-(1-methylaziridin-2-yl)propyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] propyl carbonate;[3-[2-(1-methylaziridin-2-yl)ethoxycarbonyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethyl carbonate (CID 167577125) is (1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-methylbutan-2-yl carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] [2-methyl-2-(1-methylaziridin-2-yl)propyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] propyl carbonate;[3-[2-(1-methylaziridin-2-yl)ethoxycarbonyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethyl carbonate.

What is the SMILES notation for (1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-methylbutan-2-yl carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] [2-methyl-2-(1-methylaziridin-2-yl)propyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] propyl carbonate;[3-[2-(1-methylaziridin-2-yl)ethoxycarbonyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethyl carbonate?

The canonical SMILES for (1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-methylbutan-2-yl carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] [2-methyl-2-(1-methylaziridin-2-yl)propyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] propyl carbonate;[3-[2-(1-methylaziridin-2-yl)ethoxycarbonyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethyl carbonate is C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)OC(C)(C)CC.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)OCC(C)(C)C1CN1C.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)OCC1CN1Cc1ccccc1.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)OCCC.C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC(=O)OCCC2CN2C)cc(CCCCC)cc1OC(=O)OCCC1CN1C.

What is the InChIKey of (1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-methylbutan-2-yl carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] [2-methyl-2-(1-methylaziridin-2-yl)propyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] propyl carbonate;[3-[2-(1-methylaziridin-2-yl)ethoxycarbonyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethyl carbonate?

The InChIKey is GRPTXLXFTILRKH-WGIRPEJISA-N. The full InChI is InChI=1S/C33H48N2O6.C32H41NO4.C29H43NO4.C27H40O4.C25H36O4/c1-7-8-9-10-24-18-29(40-32(36)38-15-13-25-20-34(25)5)31(28-17-23(4)11-12-27(28)22(2)3)30(19-24)41-33(37)39-16-14-26-21-35(26)6;1-5-6-8-13-25-17-29(34)31(28-16-23(4)14-15-27(28)22(2)3)30(18-25)37-32(35)36-21-26-20-33(26)19-24-11-9-7-10-12-24;1-8-9-10-11-21-15-24(31)27(23-14-20(4)12-13-22(23)19(2)3)25(16-21)34-28(32)33-18-29(5,6)26-17-30(26)7;1-8-10-11-12-20-16-23(28)25(22-15-19(5)13-14-21(22)18(3)4)24(17-20)30-26(29)31-27(6,7)9-2;1-6-8-9-10-19-15-22(26)24(23(16-19)29-25(27)28-13-7-2)21-14-18(5)11-12-20(21)17(3)4/h17-19,25-28H,2,7-16,20-21H2,1,3-6H3;7,9-12,16-18,26-28,34H,2,5-6,8,13-15,19-21H2,1,3-4H3;14-16,22-23,26,31H,2,8-13,17-18H2,1,3-7H3;15-17,21-22,28H,3,8-14H2,1-2,4-7H3;14-16,20-21,26H,3,6-13H2,1-2,4-5H3/t25?,26?,27-,28+,34?,35?;26?,27-,28+,33?;22-,23+,26?,30?;21-,22+;20-,21+/m00000/s1.

What are the key properties of (1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-methylbutan-2-yl carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] [2-methyl-2-(1-methylaziridin-2-yl)propyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] propyl carbonate;[3-[2-(1-methylaziridin-2-yl)ethoxycarbonyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethyl carbonate?

(1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-methylbutan-2-yl carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] [2-methyl-2-(1-methylaziridin-2-yl)propyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] propyl carbonate;[3-[2-(1-methylaziridin-2-yl)ethoxycarbonyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethyl carbonate has a molecular weight of 2371.28 g/mol, XLogP of 36.32, 53 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylaziridin-2-yl)methyl [3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-methylbutan-2-yl carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] [2-methyl-2-(1-methylaziridin-2-yl)propyl] carbonate;[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] propyl carbonate;[3-[2-(1-methylaziridin-2-yl)ethoxycarbonyloxy]-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-(1-methylaziridin-2-yl)ethyl carbonate is sourced from PubChem (CID 167577125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).