[1-(2-chlorophenyl)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

C39H54ClN3O4 — CID 162663547

IUPAC[1-(2-chlorophenyl)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(-c2ccccc2Cl)nn1
InChIInChI=1S/C39H54ClN3O4/c1-27(15-11-17-29(3)36(45)47-26-30-25-43(42-41-30)32-19-9-8-18-31(32)40)13-10-14-28(2)16-12-20-34-38(6)23-22-35(44)37(4,5)33(38)21-24-39(34,7)46/h8-9,13,16-19,25,33-34,46H,10-12,14-15,20-24,26H2,1-7H3/b27-13+,28-16+,29-17+/t33-,34-,38+,39-/m1/s1
InChIKeyIWGFKIWITSKVIY-AAMNLDCISA-N
MW664.33 g/mol
LogP9.32
Rot. Bonds13

About [1-(2-chlorophenyl)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-chlorophenyl)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 162663547) has the molecular formula C39H54ClN3O4 and a molecular weight of 664.33 g/mol. Its IUPAC name is [1-(2-chlorophenyl)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-chlorophenyl)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 CID162663547
Molecular FormulaC39H54ClN3O4
Molecular Weight664.33 g/mol
Exact Mass663.38
IUPAC Name[1-(2-chlorophenyl)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(-c2ccccc2Cl)nn1
InChIInChI=1S/C39H54ClN3O4/c1-27(15-11-17-29(3)36(45)47-26-30-25-43(42-41-30)32-19-9-8-18-31(32)40)13-10-14-28(2)16-12-20-34-38(6)23-22-35(44)37(4,5)33(38)21-24-39(34,7)46/h8-9,13,16-19,25,33-34,46H,10-12,14-15,20-24,26H2,1-7H3/b27-13+,28-16+,29-17+/t33-,34-,38+,39-/m1/s1
InChIKeyIWGFKIWITSKVIY-AAMNLDCISA-N
XLogP9.32
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.33
LogP ≤ 59.32
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-(2-chlorophenyl)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-(2-chlorophenyl)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-chlorophenyl)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 162663547) is [1-(2-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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(-c2ccccc2Cl)nn1.
What is the InChIKey of [1-(2-chlorophenyl)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 IWGFKIWITSKVIY-AAMNLDCISA-N. The full InChI is InChI=1S/C39H54ClN3O4/c1-27(15-11-17-29(3)36(45)47-26-30-25-43(42-41-30)32-19-9-8-18-31(32)40)13-10-14-28(2)16-12-20-34-38(6)23-22-35(44)37(4,5)33(38)21-24-39(34,7)46/h8-9,13,16-19,25,33-34,46H,10-12,14-15,20-24,26H2,1-7H3/b27-13+,28-16+,29-17+/t33-,34-,38+,39-/m1/s1.
What are the key properties of [1-(2-chlorophenyl)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-chlorophenyl)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 664.33 g/mol, XLogP of 9.32, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)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 162663547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).