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

C17H25F3O6 — CID 118718540

IUPAC(1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-ol
SMILESC[C@@H]1CC[C@@H]2[C@]34OO[C@](C)(CC[C@@H]13)O[C@H]4OC(OCC(F)(F)F)[C@@]2(C)O
InChIInChI=1S/C17H25F3O6/c1-9-4-5-11-15(3,21)12(22-8-16(18,19)20)23-13-17(11)10(9)6-7-14(2,24-13)25-26-17/h9-13,21H,4-8H2,1-3H3/t9-,10+,11+,12?,13-,14-,15+,17-/m1/s1
InChIKeyLDFCALDHKZTKRF-VEPLXILYSA-N
MW382.38 g/mol
LogP2.89
Rot. Bonds2

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

(1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-ol (PubChem CID 118718540) has the molecular formula C17H25F3O6 and a molecular weight of 382.38 g/mol. Its IUPAC name is (1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-ol.

Molecular Properties

Compound Name(1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-ol
PubChem CID118718540
Molecular FormulaC17H25F3O6
Molecular Weight382.38 g/mol
Exact Mass382.16
IUPAC Name(1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-ol
SMILESC[C@@H]1CC[C@@H]2[C@]34OO[C@](C)(CC[C@@H]13)O[C@H]4OC(OCC(F)(F)F)[C@@]2(C)O
InChIInChI=1S/C17H25F3O6/c1-9-4-5-11-15(3,21)12(22-8-16(18,19)20)23-13-17(11)10(9)6-7-14(2,24-13)25-26-17/h9-13,21H,4-8H2,1-3H3/t9-,10+,11+,12?,13-,14-,15+,17-/m1/s1
InChIKeyLDFCALDHKZTKRF-VEPLXILYSA-N
XLogP2.89
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,5R,9R,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 121360142
(1S,4S,5R,8R,9R,10R,12R,13R)-9-fluoro-10-methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 44576372
(1R,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-10-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10370323
(1R,4S,5R,8S,9S,10R,12R,13R)-10-(2,2,3,4,4,4-hexafluorobutoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10765862
(1R,4R,5R,8S,9R,10S,12S,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 163004724
(1S,4S,5R,8S,9R,10S,13R)-10-bromo-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 143554162
(1S,4S,5R,8S,9S,12S,13R)-9-hydroxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 44585451
(1S,4S,5S,8S,9S,10S,12S,13S)-10-bromo-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 87314286
(1R,4S,5R,8S,9R,10R,12R,13R)-10-(2,2-difluoropropyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10450320
2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol
CID 123201928
1-[[(1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-3-[[(1S,4R,5S,8R,9S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propan-2-ol
CID 171345150
1,5,9-trimethyl-10-(trifluoromethyl)-10-[(E)-4-[[1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]but-2-enoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 142697653

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-ol?
The IUPAC name of (1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-ol (CID 118718540) is (1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-ol.
What is the SMILES notation for (1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-ol?
The canonical SMILES for (1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-ol is C[C@@H]1CC[C@@H]2[C@]34OO[C@](C)(CC[C@@H]13)O[C@H]4OC(OCC(F)(F)F)[C@@]2(C)O.
What is the InChIKey of (1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-ol?
The InChIKey is LDFCALDHKZTKRF-VEPLXILYSA-N. The full InChI is InChI=1S/C17H25F3O6/c1-9-4-5-11-15(3,21)12(22-8-16(18,19)20)23-13-17(11)10(9)6-7-14(2,24-13)25-26-17/h9-13,21H,4-8H2,1-3H3/t9-,10+,11+,12?,13-,14-,15+,17-/m1/s1.
What are the key properties of (1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-ol?
(1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-ol has a molecular weight of 382.38 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-10-(2,2,2-trifluoroethoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-ol is sourced from PubChem (CID 118718540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).