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

C18H27F3O6 — CID 10222359

IUPAC2-[[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol
SMILESC[C@@H]1CC[C@H]2[C@@H](C)[C@](OCCO)(C(F)(F)F)O[C@@H]3O[C@]4(C)CCC1C32OO4
InChIInChI=1S/C18H27F3O6/c1-10-4-5-13-11(2)17(18(19,20)21,23-9-8-22)25-14-16(13)12(10)6-7-15(3,24-14)26-27-16/h10-14,22H,4-9H2,1-3H3/t10-,11-,12?,13+,14+,15+,16?,17-/m1/s1
InChIKeyQYMCLAXZSAPUBM-FBURXMAUSA-N
MW396.40 g/mol
LogP3.14
Rot. Bonds3

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

2-[[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol (PubChem CID 10222359) has the molecular formula C18H27F3O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-[[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol
PubChem CID10222359
Molecular FormulaC18H27F3O6
Molecular Weight396.40 g/mol
Exact Mass396.18
IUPAC Name2-[[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol
SMILESC[C@@H]1CC[C@H]2[C@@H](C)[C@](OCCO)(C(F)(F)F)O[C@@H]3O[C@]4(C)CCC1C32OO4
InChIInChI=1S/C18H27F3O6/c1-10-4-5-13-11(2)17(18(19,20)21,23-9-8-22)25-14-16(13)12(10)6-7-15(3,24-14)26-27-16/h10-14,22H,4-9H2,1-3H3/t10-,11-,12?,13+,14+,15+,16?,17-/m1/s1
InChIKeyQYMCLAXZSAPUBM-FBURXMAUSA-N
XLogP3.14
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol?
The IUPAC name of 2-[[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol (CID 10222359) is 2-[[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol.
What is the SMILES notation for 2-[[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol?
The canonical SMILES for 2-[[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol is C[C@@H]1CC[C@H]2[C@@H](C)[C@](OCCO)(C(F)(F)F)O[C@@H]3O[C@]4(C)CCC1C32OO4.
What is the InChIKey of 2-[[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol?
The InChIKey is QYMCLAXZSAPUBM-FBURXMAUSA-N. The full InChI is InChI=1S/C18H27F3O6/c1-10-4-5-13-11(2)17(18(19,20)21,23-9-8-22)25-14-16(13)12(10)6-7-15(3,24-14)26-27-16/h10-14,22H,4-9H2,1-3H3/t10-,11-,12?,13+,14+,15+,16?,17-/m1/s1.
What are the key properties of 2-[[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol?
2-[[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol has a molecular weight of 396.40 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 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)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol is sourced from PubChem (CID 10222359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).