[1-(2-methoxyphenyl)triazol-4-yl]methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate

C40H57N3O5 — CID 162653769

About [1-(2-methoxyphenyl)triazol-4-yl]methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate

[1-(2-methoxyphenyl)triazol-4-yl]methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate (PubChem CID 162653769) has the molecular formula C40H57N3O5 and a molecular weight of 659.91 g/mol. Its IUPAC name is [1-(2-methoxyphenyl)triazol-4-yl]methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate.

Molecular Properties

• Compound Name: [1-(2-methoxyphenyl)triazol-4-yl]methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate
• PubChem CID: 162653769
• Molecular Formula: C40H57N3O5
• Molecular Weight: 659.91 g/mol
• Exact Mass: 659.43
• IUPAC Name: [1-(2-methoxyphenyl)triazol-4-yl]methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate
• SMILES: COc1ccccc1-n1cc(COC(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@@]2(C)O)nn1
• InChI: InChI=1S/C40H57N3O5/c1-28(16-12-18-30(3)37(45)48-27-31-26-43(42-41-31)32-19-9-10-20-33(32)47-8)14-11-15-29(2)17-13-21-35-39(6)24-23-36(44)38(4,5)34(39)22-25-40(35,7)46/h9-10,14,17-20,26,34-35,46H,11-13,15-16,21-25,27H2,1-8H3/b28-14+,29-17+,30-18+/t34-,35-,39+,40-/m1/s1
• InChIKey: KNGUOBWEZYBGGM-ONDZODQESA-N
• XLogP: 8.67
• TPSA: 103.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.91
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyphenyl)triazol-4-yl]methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate?

The IUPAC name of [1-(2-methoxyphenyl)triazol-4-yl]methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate (CID 162653769) is [1-(2-methoxyphenyl)triazol-4-yl]methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate.

What is the SMILES notation for [1-(2-methoxyphenyl)triazol-4-yl]methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate?

The canonical SMILES for [1-(2-methoxyphenyl)triazol-4-yl]methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate is COc1ccccc1-n1cc(COC(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@@]2(C)O)nn1.

What is the InChIKey of [1-(2-methoxyphenyl)triazol-4-yl]methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate?

The InChIKey is KNGUOBWEZYBGGM-ONDZODQESA-N. The full InChI is InChI=1S/C40H57N3O5/c1-28(16-12-18-30(3)37(45)48-27-31-26-43(42-41-31)32-19-9-10-20-33(32)47-8)14-11-15-29(2)17-13-21-35-39(6)24-23-36(44)38(4,5)34(39)22-25-40(35,7)46/h9-10,14,17-20,26,34-35,46H,11-13,15-16,21-25,27H2,1-8H3/b28-14+,29-17+,30-18+/t34-,35-,39+,40-/m1/s1.

What are the key properties of [1-(2-methoxyphenyl)triazol-4-yl]methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate?

[1-(2-methoxyphenyl)triazol-4-yl]methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate has a molecular weight of 659.91 g/mol, XLogP of 8.67, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-methoxyphenyl)triazol-4-yl]methyl (2E,6E,10E)-13-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate is sourced from PubChem (CID 162653769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).