16-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;17-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;18-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;19-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15,17,19-octaen-21-one

C76H36F12O16 — CID 157153662

About 16-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;17-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;18-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;19-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15,17,19-octaen-21-one

16-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;17-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;18-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;19-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15,17,19-octaen-21-one (PubChem CID 157153662) has the molecular formula C76H36F12O16 and a molecular weight of 1433.08 g/mol. Its IUPAC name is 16-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;17-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;18-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;19-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15,17,19-octaen-21-one.

Molecular Properties

• Compound Name: 16-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;17-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;18-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;19-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15,17,19-octaen-21-one
• PubChem CID: 157153662
• Molecular Formula: C76H36F12O16
• Molecular Weight: 1433.08 g/mol
• Exact Mass: 1432.18
• IUPAC Name: 16-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;17-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;18-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;19-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15,17,19-octaen-21-one
• SMILES: O=c1c2cc(C(F)(F)F)ccc2oc2cc3ccc4c(c3cc12)OCO4.O=c1c2cc3c4c(ccc3cc2oc2c(C(F)(F)F)cccc12)OCO4.O=c1c2cc3c4c(ccc3cc2oc2cccc(C(F)(F)F)c12)OCO4.O=c1c2ccc(C(F)(F)F)cc2oc2cc3ccc4c(c3cc12)OCO4
• InChI: InChI=1S/4C19H9F3O4/c20-19(21,22)10-2-3-11-16(6-10)26-15-5-9-1-4-14-18(25-8-24-14)12(9)7-13(15)17(11)23;20-19(21,22)10-2-4-14-12(6-10)17(23)13-7-11-9(5-16(13)26-14)1-3-15-18(11)25-8-24-15;20-19(21,22)12-2-1-3-13-16(12)17(23)11-7-10-9(6-15(11)26-13)4-5-14-18(10)25-8-24-14;20-19(21,22)13-3-1-2-10-16(23)12-7-11-9(6-15(12)26-17(10)13)4-5-14-18(11)25-8-24-14/h4*1-7H,8H2
• InChIKey: ALOAJKSQKHGGOB-UHFFFAOYSA-N
• XLogP: 19.39
• TPSA: 194.68 Ų
• H-Bond Acceptors: 16
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1433.08
LogP ≤ 5	19.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;17-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;18-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;19-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15,17,19-octaen-21-one?

The IUPAC name of 16-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;17-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;18-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;19-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15,17,19-octaen-21-one (CID 157153662) is 16-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;17-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;18-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;19-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15,17,19-octaen-21-one.

What is the SMILES notation for 16-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;17-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;18-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;19-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15,17,19-octaen-21-one?

The canonical SMILES for 16-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;17-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;18-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;19-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15,17,19-octaen-21-one is O=c1c2cc(C(F)(F)F)ccc2oc2cc3ccc4c(c3cc12)OCO4.O=c1c2cc3c4c(ccc3cc2oc2c(C(F)(F)F)cccc12)OCO4.O=c1c2cc3c4c(ccc3cc2oc2cccc(C(F)(F)F)c12)OCO4.O=c1c2ccc(C(F)(F)F)cc2oc2cc3ccc4c(c3cc12)OCO4.

What is the InChIKey of 16-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;17-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;18-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;19-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15,17,19-octaen-21-one?

The InChIKey is ALOAJKSQKHGGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/4C19H9F3O4/c20-19(21,22)10-2-3-11-16(6-10)26-15-5-9-1-4-14-18(25-8-24-14)12(9)7-13(15)17(11)23;20-19(21,22)10-2-4-14-12(6-10)17(23)13-7-11-9(5-16(13)26-14)1-3-15-18(11)25-8-24-15;20-19(21,22)12-2-1-3-13-16(12)17(23)11-7-10-9(6-15(11)26-13)4-5-14-18(10)25-8-24-14;20-19(21,22)13-3-1-2-10-16(23)12-7-11-9(6-15(12)26-17(10)13)4-5-14-18(11)25-8-24-14/h4*1-7H,8H2.

What are the key properties of 16-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;17-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;18-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;19-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15,17,19-octaen-21-one?

16-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;17-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;18-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;19-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15,17,19-octaen-21-one has a molecular weight of 1433.08 g/mol, XLogP of 19.39, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;17-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;18-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one;19-(trifluoromethyl)-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15,17,19-octaen-21-one is sourced from PubChem (CID 157153662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).