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

C24H31F3O5 — CID 10366791

IUPAC(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(1R)-1-[4-(trifluoromethyl)phenyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](O[C@H](C)c3ccc(C(F)(F)F)cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C24H31F3O5/c1-13-5-10-19-14(2)20(28-15(3)16-6-8-17(9-7-16)24(25,26)27)29-21-23(19)18(13)11-12-22(4,30-21)31-32-23/h6-9,13-15,18-21H,5,10-12H2,1-4H3/t13-,14-,15-,18+,19?,20+,21-,22-,23-/m1/s1
InChIKeyOIQGKZALYSLNLA-VPMLGLFQSA-N
MW456.50 g/mol
LogP5.99
Rot. Bonds3

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

(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(1R)-1-[4-(trifluoromethyl)phenyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 10366791) has the molecular formula C24H31F3O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is (1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(1R)-1-[4-(trifluoromethyl)phenyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(1R)-1-[4-(trifluoromethyl)phenyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID10366791
Molecular FormulaC24H31F3O5
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Name(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(1R)-1-[4-(trifluoromethyl)phenyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](O[C@H](C)c3ccc(C(F)(F)F)cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C24H31F3O5/c1-13-5-10-19-14(2)20(28-15(3)16-6-8-17(9-7-16)24(25,26)27)29-21-23(19)18(13)11-12-22(4,30-21)31-32-23/h6-9,13-15,18-21H,5,10-12H2,1-4H3/t13-,14-,15-,18+,19?,20+,21-,22-,23-/m1/s1
InChIKeyOIQGKZALYSLNLA-VPMLGLFQSA-N
XLogP5.99
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(1R)-1-[4-(trifluoromethyl)phenyl]ethoxy]-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 (1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(1R)-1-[4-(trifluoromethyl)phenyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(1R)-1-[4-(trifluoromethyl)phenyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 10366791) is (1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(1R)-1-[4-(trifluoromethyl)phenyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(1R)-1-[4-(trifluoromethyl)phenyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(1R)-1-[4-(trifluoromethyl)phenyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@@H]1CCC2[C@@H](C)[C@@H](O[C@H](C)c3ccc(C(F)(F)F)cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4.
What is the InChIKey of (1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(1R)-1-[4-(trifluoromethyl)phenyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is OIQGKZALYSLNLA-VPMLGLFQSA-N. The full InChI is InChI=1S/C24H31F3O5/c1-13-5-10-19-14(2)20(28-15(3)16-6-8-17(9-7-16)24(25,26)27)29-21-23(19)18(13)11-12-22(4,30-21)31-32-23/h6-9,13-15,18-21H,5,10-12H2,1-4H3/t13-,14-,15-,18+,19?,20+,21-,22-,23-/m1/s1.
What are the key properties of (1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(1R)-1-[4-(trifluoromethyl)phenyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(1R)-1-[4-(trifluoromethyl)phenyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 456.50 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-10-[(1R)-1-[4-(trifluoromethyl)phenyl]ethoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 10366791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).