4-(trifluoromethyl)-7-[2-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]ethoxy]chromen-2-one

C30H34F3N3O8 — CID 132549014

About 4-(trifluoromethyl)-7-[2-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]ethoxy]chromen-2-one

4-(trifluoromethyl)-7-[2-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]ethoxy]chromen-2-one (PubChem CID 132549014) has the molecular formula C30H34F3N3O8 and a molecular weight of 621.61 g/mol. Its IUPAC name is 4-(trifluoromethyl)-7-[2-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]ethoxy]chromen-2-one.

Molecular Properties

• Compound Name: 4-(trifluoromethyl)-7-[2-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]ethoxy]chromen-2-one
• PubChem CID: 132549014
• Molecular Formula: C30H34F3N3O8
• Molecular Weight: 621.61 g/mol
• Exact Mass: 621.23
• IUPAC Name: 4-(trifluoromethyl)-7-[2-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]ethoxy]chromen-2-one
• SMILES: C[C@H]1[C@@H](OCc2cn(CCOc3ccc4c(C(F)(F)F)cc(=O)oc4c3)nn2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
• InChI: InChI=1S/C30H34F3N3O8/c1-16-4-7-22-17(2)26(41-27-29(22)21(16)8-9-28(3,42-27)43-44-29)39-15-18-14-36(35-34-18)10-11-38-19-5-6-20-23(30(31,32)33)13-25(37)40-24(20)12-19/h5-6,12-14,16-17,21-22,26-27H,4,7-11,15H2,1-3H3/t16-,17-,21+,22+,26+,27-,28-,29-/m1/s1
• InChIKey: XQQXCKQMJLZYCE-WVJPNDJHSA-N
• XLogP: 5.21
• TPSA: 116.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.61
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-7-[2-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]ethoxy]chromen-2-one?

The IUPAC name of 4-(trifluoromethyl)-7-[2-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]ethoxy]chromen-2-one (CID 132549014) is 4-(trifluoromethyl)-7-[2-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]ethoxy]chromen-2-one.

What is the SMILES notation for 4-(trifluoromethyl)-7-[2-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]ethoxy]chromen-2-one?

The canonical SMILES for 4-(trifluoromethyl)-7-[2-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]ethoxy]chromen-2-one is C[C@H]1[C@@H](OCc2cn(CCOc3ccc4c(C(F)(F)F)cc(=O)oc4c3)nn2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.

What is the InChIKey of 4-(trifluoromethyl)-7-[2-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]ethoxy]chromen-2-one?

The InChIKey is XQQXCKQMJLZYCE-WVJPNDJHSA-N. The full InChI is InChI=1S/C30H34F3N3O8/c1-16-4-7-22-17(2)26(41-27-29(22)21(16)8-9-28(3,42-27)43-44-29)39-15-18-14-36(35-34-18)10-11-38-19-5-6-20-23(30(31,32)33)13-25(37)40-24(20)12-19/h5-6,12-14,16-17,21-22,26-27H,4,7-11,15H2,1-3H3/t16-,17-,21+,22+,26+,27-,28-,29-/m1/s1.

What are the key properties of 4-(trifluoromethyl)-7-[2-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]ethoxy]chromen-2-one?

4-(trifluoromethyl)-7-[2-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]ethoxy]chromen-2-one has a molecular weight of 621.61 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(trifluoromethyl)-7-[2-[4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]triazol-1-yl]ethoxy]chromen-2-one is sourced from PubChem (CID 132549014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).