(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[4-(trifluoromethyl)phenoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C22H27F3O5 — CID 73348340

IUPAC(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[4-(trifluoromethyl)phenoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@H]1[C@H](Oc2ccc(C(F)(F)F)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C22H27F3O5/c1-12-4-9-17-13(2)18(26-15-7-5-14(6-8-15)22(23,24)25)27-19-21(17)16(12)10-11-20(3,28-19)29-30-21/h5-8,12-13,16-19H,4,9-11H2,1-3H3/t12-,13-,16+,17+,18-,19-,20+,21-/m1/s1
InChIKeyRZVYJPLOSDQGFB-PGEAIUTCSA-N
MW428.45 g/mol
LogP5.29
Rot. Bonds2

About (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[4-(trifluoromethyl)phenoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[4-(trifluoromethyl)phenoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 73348340) has the molecular formula C22H27F3O5 and a molecular weight of 428.45 g/mol. Its IUPAC name is (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[4-(trifluoromethyl)phenoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[4-(trifluoromethyl)phenoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID73348340
Molecular FormulaC22H27F3O5
Molecular Weight428.45 g/mol
Exact Mass428.18
IUPAC Name(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[4-(trifluoromethyl)phenoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@H]1[C@H](Oc2ccc(C(F)(F)F)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C22H27F3O5/c1-12-4-9-17-13(2)18(26-15-7-5-14(6-8-15)22(23,24)25)27-19-21(17)16(12)10-11-20(3,28-19)29-30-21/h5-8,12-13,16-19H,4,9-11H2,1-3H3/t12-,13-,16+,17+,18-,19-,20+,21-/m1/s1
InChIKeyRZVYJPLOSDQGFB-PGEAIUTCSA-N
XLogP5.29
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[4-(trifluoromethyl)phenoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[4-(trifluoromethyl)phenoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 73348340) is (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[4-(trifluoromethyl)phenoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[4-(trifluoromethyl)phenoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[4-(trifluoromethyl)phenoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@H]1[C@H](Oc2ccc(C(F)(F)F)cc2)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 (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[4-(trifluoromethyl)phenoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is RZVYJPLOSDQGFB-PGEAIUTCSA-N. The full InChI is InChI=1S/C22H27F3O5/c1-12-4-9-17-13(2)18(26-15-7-5-14(6-8-15)22(23,24)25)27-19-21(17)16(12)10-11-20(3,28-19)29-30-21/h5-8,12-13,16-19H,4,9-11H2,1-3H3/t12-,13-,16+,17+,18-,19-,20+,21-/m1/s1.
What are the key properties of (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[4-(trifluoromethyl)phenoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[4-(trifluoromethyl)phenoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 428.45 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[4-(trifluoromethyl)phenoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 73348340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).