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

C20H29F3O7 — CID 54494540

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

ethyl 3,3,3-trifluoro-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate (PubChem CID 54494540) has the molecular formula C20H29F3O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate.

Molecular Properties

• Compound Name: ethyl 3,3,3-trifluoro-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate
• PubChem CID: 54494540
• Molecular Formula: C20H29F3O7
• Molecular Weight: 438.44 g/mol
• Exact Mass: 438.19
• IUPAC Name: ethyl 3,3,3-trifluoro-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate
• SMILES: CCOC(=O)C(OC1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(F)(F)F
• InChI: InChI=1S/C20H29F3O7/c1-5-25-15(24)14(20(21,22)23)26-16-11(3)13-7-6-10(2)12-8-9-18(4)28-17(27-16)19(12,13)30-29-18/h10-14,16-17H,5-9H2,1-4H3/t10-,11-,12+,13+,14?,16?,17-,18-,19-/m1/s1
• InChIKey: XYCXAHCXLSZRQC-RGSYIBFKSA-N
• XLogP: 3.70
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.44
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate?

The IUPAC name of ethyl 3,3,3-trifluoro-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate (CID 54494540) is ethyl 3,3,3-trifluoro-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate.

What is the SMILES notation for ethyl 3,3,3-trifluoro-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate?

The canonical SMILES for ethyl 3,3,3-trifluoro-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate is CCOC(=O)C(OC1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(F)(F)F.

What is the InChIKey of ethyl 3,3,3-trifluoro-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate?

The InChIKey is XYCXAHCXLSZRQC-RGSYIBFKSA-N. The full InChI is InChI=1S/C20H29F3O7/c1-5-25-15(24)14(20(21,22)23)26-16-11(3)13-7-6-10(2)12-8-9-18(4)28-17(27-16)19(12,13)30-29-18/h10-14,16-17H,5-9H2,1-4H3/t10-,11-,12+,13+,14?,16?,17-,18-,19-/m1/s1.

What are the key properties of ethyl 3,3,3-trifluoro-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate?

ethyl 3,3,3-trifluoro-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate has a molecular weight of 438.44 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3,3,3-trifluoro-2-[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propanoate is sourced from PubChem (CID 54494540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).