[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl phenyl phosphate

C38H45F6O12P — CID 59539403

About [(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl phenyl phosphate

[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl phenyl phosphate (PubChem CID 59539403) has the molecular formula C38H45F6O12P and a molecular weight of 838.73 g/mol. Its IUPAC name is [(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl phenyl phosphate.

Molecular Properties

• Compound Name: [(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl phenyl phosphate
• PubChem CID: 59539403
• Molecular Formula: C38H45F6O12P
• Molecular Weight: 838.73 g/mol
• Exact Mass: 838.26
• IUPAC Name: [(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl phenyl phosphate
• SMILES: C[C@@H]1CC[C@H]2C(COP(=O)(OCC3=C(C(F)(F)F)O[C@@H]4O[C@]5(C)CCC6[C@H](C)CC[C@@H]3[C@]64OO5)Oc3ccccc3)=C(C(F)(F)F)O[C@@H]3O[C@@]4(C)CCC1[C@]32OO4
• InChI: InChI=1S/C38H45F6O12P/c1-20-10-12-27-23(29(37(39,40)41)48-31-35(27)25(20)14-16-33(3,50-31)53-55-35)18-46-57(45,52-22-8-6-5-7-9-22)47-19-24-28-13-11-21(2)26-15-17-34(4)51-32(36(26,28)56-54-34)49-30(24)38(42,43)44/h5-9,20-21,25-28,31-32H,10-19H2,1-4H3/t20-,21-,25?,26?,27+,28+,31-,32-,33-,34+,35-,36-,57?/m1/s1
• InChIKey: NQRXUUIVTDKTBP-BTHJJSSCSA-N
• XLogP: 9.33
• TPSA: 118.60 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.73
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl phenyl phosphate?

The IUPAC name of [(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl phenyl phosphate (CID 59539403) is [(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl phenyl phosphate.

What is the SMILES notation for [(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl phenyl phosphate?

The canonical SMILES for [(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl phenyl phosphate is C[C@@H]1CC[C@H]2C(COP(=O)(OCC3=C(C(F)(F)F)O[C@@H]4O[C@]5(C)CCC6[C@H](C)CC[C@@H]3[C@]64OO5)Oc3ccccc3)=C(C(F)(F)F)O[C@@H]3O[C@@]4(C)CCC1[C@]32OO4.

What is the InChIKey of [(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl phenyl phosphate?

The InChIKey is NQRXUUIVTDKTBP-BTHJJSSCSA-N. The full InChI is InChI=1S/C38H45F6O12P/c1-20-10-12-27-23(29(37(39,40)41)48-31-35(27)25(20)14-16-33(3,50-31)53-55-35)18-46-57(45,52-22-8-6-5-7-9-22)47-19-24-28-13-11-21(2)26-15-17-34(4)51-32(36(26,28)56-54-34)49-30(24)38(42,43)44/h5-9,20-21,25-28,31-32H,10-19H2,1-4H3/t20-,21-,25?,26?,27+,28+,31-,32-,33-,34+,35-,36-,57?/m1/s1.

What are the key properties of [(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl phenyl phosphate?

[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl phenyl phosphate has a molecular weight of 838.73 g/mol, XLogP of 9.33, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl [(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl phenyl phosphate is sourced from PubChem (CID 59539403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).