(1R,4S,5R,8S,9R,10S,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 10068455

IUPAC(1R,4S,5R,8S,9R,10S,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@@](C)(O)[C@@H](OCC(F)(F)F)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
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-NVBIBLTLSA-N
MW382.38 g/mol
LogP2.89
Rot. Bonds2

About (1R,4S,5R,8S,9R,10S,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,9R,10S,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 10068455) has the molecular formula C17H25F3O6 and a molecular weight of 382.38 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,10S,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,9R,10S,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 CID10068455
Molecular FormulaC17H25F3O6
Molecular Weight382.38 g/mol
Exact Mass382.16
IUPAC Name(1R,4S,5R,8S,9R,10S,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@@](C)(O)[C@@H](OCC(F)(F)F)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
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-NVBIBLTLSA-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,9R,10S,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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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R,10S,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,9R,10S,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 10068455) is (1R,4S,5R,8S,9R,10S,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,9R,10S,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,9R,10S,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@@](C)(O)[C@@H](OCC(F)(F)F)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of (1R,4S,5R,8S,9R,10S,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-NVBIBLTLSA-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,9R,10S,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,9R,10S,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,9R,10S,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 10068455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).