[1-(3-fluorophenyl)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

C39H54FN3O4 — CID 162650957

IUPAC[1-(3-fluorophenyl)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
SMILESC/C(=C\CC/C(C)=C/CC[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@H]2CC[C@@]1(C)O)CC/C=C(\C)C(=O)OCc1cn(-c2cccc(F)c2)nn1
InChIInChI=1S/C39H54FN3O4/c1-27(14-9-16-29(3)36(45)47-26-31-25-43(42-41-31)32-18-11-17-30(40)24-32)12-8-13-28(2)15-10-19-34-38(6)22-21-35(44)37(4,5)33(38)20-23-39(34,7)46/h11-12,15-18,24-25,33-34,46H,8-10,13-14,19-23,26H2,1-7H3/b27-12+,28-15+,29-16+/t33-,34-,38+,39-/m1/s1
InChIKeyOGJRECSFQPUNIA-MJZBXAEKSA-N
MW647.88 g/mol
LogP8.80
Rot. Bonds13

About [1-(3-fluorophenyl)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-(3-fluorophenyl)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 162650957) has the molecular formula C39H54FN3O4 and a molecular weight of 647.88 g/mol. Its IUPAC name is [1-(3-fluorophenyl)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-(3-fluorophenyl)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 CID162650957
Molecular FormulaC39H54FN3O4
Molecular Weight647.88 g/mol
Exact Mass647.41
IUPAC Name[1-(3-fluorophenyl)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
SMILESC/C(=C\CC/C(C)=C/CC[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@H]2CC[C@@]1(C)O)CC/C=C(\C)C(=O)OCc1cn(-c2cccc(F)c2)nn1
InChIInChI=1S/C39H54FN3O4/c1-27(14-9-16-29(3)36(45)47-26-31-25-43(42-41-31)32-18-11-17-30(40)24-32)12-8-13-28(2)15-10-19-34-38(6)22-21-35(44)37(4,5)33(38)20-23-39(34,7)46/h11-12,15-18,24-25,33-34,46H,8-10,13-14,19-23,26H2,1-7H3/b27-12+,28-15+,29-16+/t33-,34-,38+,39-/m1/s1
InChIKeyOGJRECSFQPUNIA-MJZBXAEKSA-N
XLogP8.80
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.88
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-(3-fluorophenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(3-fluorophenyl)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-(3-fluorophenyl)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 162650957) is [1-(3-fluorophenyl)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-(3-fluorophenyl)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-(3-fluorophenyl)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 C/C(=C\CC/C(C)=C/CC[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@H]2CC[C@@]1(C)O)CC/C=C(\C)C(=O)OCc1cn(-c2cccc(F)c2)nn1.
What is the InChIKey of [1-(3-fluorophenyl)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 OGJRECSFQPUNIA-MJZBXAEKSA-N. The full InChI is InChI=1S/C39H54FN3O4/c1-27(14-9-16-29(3)36(45)47-26-31-25-43(42-41-31)32-18-11-17-30(40)24-32)12-8-13-28(2)15-10-19-34-38(6)22-21-35(44)37(4,5)33(38)20-23-39(34,7)46/h11-12,15-18,24-25,33-34,46H,8-10,13-14,19-23,26H2,1-7H3/b27-12+,28-15+,29-16+/t33-,34-,38+,39-/m1/s1.
What are the key properties of [1-(3-fluorophenyl)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-(3-fluorophenyl)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 647.88 g/mol, XLogP of 8.80, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluorophenyl)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 162650957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).