2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl 3-(trifluoromethyl)benzoate

C25H31F3O6 — CID 10576827

IUPAC2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl 3-(trifluoromethyl)benzoate
SMILESC[C@H]1[C@@H](CCOC(=O)c2cccc(C(F)(F)F)c2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C25H31F3O6/c1-14-7-8-19-15(2)20(31-22-24(19)18(14)9-11-23(3,32-22)33-34-24)10-12-30-21(29)16-5-4-6-17(13-16)25(26,27)28/h4-6,13-15,18-20,22H,7-12H2,1-3H3/t14-,15-,18+,19+,20-,22-,23+,24-/m1/s1
InChIKeyCBTWKNIIXIXHAI-PTBRYTJWSA-N
MW484.51 g/mol
LogP5.50
Rot. Bonds4

About 2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl 3-(trifluoromethyl)benzoate

2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl 3-(trifluoromethyl)benzoate (PubChem CID 10576827) has the molecular formula C25H31F3O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is 2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl 3-(trifluoromethyl)benzoate
PubChem CID10576827
Molecular FormulaC25H31F3O6
Molecular Weight484.51 g/mol
Exact Mass484.21
IUPAC Name2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl 3-(trifluoromethyl)benzoate
SMILESC[C@H]1[C@@H](CCOC(=O)c2cccc(C(F)(F)F)c2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C25H31F3O6/c1-14-7-8-19-15(2)20(31-22-24(19)18(14)9-11-23(3,32-22)33-34-24)10-12-30-21(29)16-5-4-6-17(13-16)25(26,27)28/h4-6,13-15,18-20,22H,7-12H2,1-3H3/t14-,15-,18+,19+,20-,22-,23+,24-/m1/s1
InChIKeyCBTWKNIIXIXHAI-PTBRYTJWSA-N
XLogP5.50
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl 3-(trifluoromethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl 3-(trifluoromethyl)benzoate?
The IUPAC name of 2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl 3-(trifluoromethyl)benzoate (CID 10576827) is 2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl 3-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl 3-(trifluoromethyl)benzoate?
The canonical SMILES for 2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl 3-(trifluoromethyl)benzoate is C[C@H]1[C@@H](CCOC(=O)c2cccc(C(F)(F)F)c2)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 2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl 3-(trifluoromethyl)benzoate?
The InChIKey is CBTWKNIIXIXHAI-PTBRYTJWSA-N. The full InChI is InChI=1S/C25H31F3O6/c1-14-7-8-19-15(2)20(31-22-24(19)18(14)9-11-23(3,32-22)33-34-24)10-12-30-21(29)16-5-4-6-17(13-16)25(26,27)28/h4-6,13-15,18-20,22H,7-12H2,1-3H3/t14-,15-,18+,19+,20-,22-,23+,24-/m1/s1.
What are the key properties of 2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl 3-(trifluoromethyl)benzoate?
2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl 3-(trifluoromethyl)benzoate has a molecular weight of 484.51 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 10576827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).