[1-(4-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 162657703

IUPAC[1-(4-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
SMILESCOc1ccc(-n2cc(COC(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@@]3(C)O)nn2)cc1
InChIInChI=1S/C40H57N3O5/c1-28(14-10-16-30(3)37(45)48-27-31-26-43(42-41-31)32-18-20-33(47-8)21-19-32)12-9-13-29(2)15-11-17-35-39(6)24-23-36(44)38(4,5)34(39)22-25-40(35,7)46/h12,15-16,18-21,26,34-35,46H,9-11,13-14,17,22-25,27H2,1-8H3/b28-12+,29-15+,30-16+/t34-,35-,39+,40-/m1/s1
InChIKeyWGLSQNJSRPDXRI-NSHRNLJESA-N
MW659.91 g/mol
LogP8.67
Rot. Bonds14

About [1-(4-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-(4-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 162657703) has the molecular formula C40H57N3O5 and a molecular weight of 659.91 g/mol. Its IUPAC name is [1-(4-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-(4-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 CID162657703
Molecular FormulaC40H57N3O5
Molecular Weight659.91 g/mol
Exact Mass659.43
IUPAC Name[1-(4-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
SMILESCOc1ccc(-n2cc(COC(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@@]3(C)O)nn2)cc1
InChIInChI=1S/C40H57N3O5/c1-28(14-10-16-30(3)37(45)48-27-31-26-43(42-41-31)32-18-20-33(47-8)21-19-32)12-9-13-29(2)15-11-17-35-39(6)24-23-36(44)38(4,5)34(39)22-25-40(35,7)46/h12,15-16,18-21,26,34-35,46H,9-11,13-14,17,22-25,27H2,1-8H3/b28-12+,29-15+,30-16+/t34-,35-,39+,40-/m1/s1
InChIKeyWGLSQNJSRPDXRI-NSHRNLJESA-N
XLogP8.67
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.91
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-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-(4-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 162657703) is [1-(4-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-(4-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-(4-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 COc1ccc(-n2cc(COC(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@@]3(C)O)nn2)cc1.
What is the InChIKey of [1-(4-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 WGLSQNJSRPDXRI-NSHRNLJESA-N. The full InChI is InChI=1S/C40H57N3O5/c1-28(14-10-16-30(3)37(45)48-27-31-26-43(42-41-31)32-18-20-33(47-8)21-19-32)12-9-13-29(2)15-11-17-35-39(6)24-23-36(44)38(4,5)34(39)22-25-40(35,7)46/h12,15-16,18-21,26,34-35,46H,9-11,13-14,17,22-25,27H2,1-8H3/b28-12+,29-15+,30-16+/t34-,35-,39+,40-/m1/s1.
What are the key properties of [1-(4-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-(4-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-(4-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 162657703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).