[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,3,3,3-pentafluoropropanoate

C18H23F5O6 — CID 72734447

IUPAC[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,3,3,3-pentafluoropropanoate
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](OC(=O)C(F)(F)C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C18H23F5O6/c1-8-4-5-11-9(2)12(25-13(24)17(19,20)18(21,22)23)26-14-16(11)10(8)6-7-15(3,27-14)28-29-16/h8-12,14H,4-7H2,1-3H3/t8-,9-,10+,11?,12+,14-,15+,16-/m1/s1
InChIKeySHXMSGYZFIKDSY-OMRBDHEYSA-N
MW430.37 g/mol
LogP3.94
Rot. Bonds2

About [(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,3,3,3-pentafluoropropanoate

[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 72734447) has the molecular formula C18H23F5O6 and a molecular weight of 430.37 g/mol. Its IUPAC name is [(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID72734447
Molecular FormulaC18H23F5O6
Molecular Weight430.37 g/mol
Exact Mass430.14
IUPAC Name[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,3,3,3-pentafluoropropanoate
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](OC(=O)C(F)(F)C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4
InChIInChI=1S/C18H23F5O6/c1-8-4-5-11-9(2)12(25-13(24)17(19,20)18(21,22)23)26-14-16(11)10(8)6-7-15(3,27-14)28-29-16/h8-12,14H,4-7H2,1-3H3/t8-,9-,10+,11?,12+,14-,15+,16-/m1/s1
InChIKeySHXMSGYZFIKDSY-OMRBDHEYSA-N
XLogP3.94
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,3,3,3-pentafluoropropanoate with MolForge

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Related Compounds

[(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,2-trifluoroacetate
CID 130279187
bis[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] carbonate
CID 24850614
bis[(1R,4S,5R,8R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] butanedioate
CID 125113535
2-[2-oxo-2-[[(1R,4S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethoxy]acetic acid
CID 147997164
(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
[(1R,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxopentanoate
CID 160727675
4-oxo-4-[[(1S,9R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 59111513
4-oxo-4-[[(1R,4S,5R,8S,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 163050713
4-oxo-4-[[(5R,9R,10R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 118070375
[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxopentanoate
CID 58665197
4-oxo-4-[[(1S,5R,9R,10S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 11520210
4-oxo-4-[[(13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
CID 146160078

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,3,3,3-pentafluoropropanoate (CID 72734447) is [(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,3,3,3-pentafluoropropanoate is C[C@@H]1CCC2[C@@H](C)[C@@H](OC(=O)C(F)(F)C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4.
What is the InChIKey of [(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is SHXMSGYZFIKDSY-OMRBDHEYSA-N. The full InChI is InChI=1S/C18H23F5O6/c1-8-4-5-11-9(2)12(25-13(24)17(19,20)18(21,22)23)26-14-16(11)10(8)6-7-15(3,27-14)28-29-16/h8-12,14H,4-7H2,1-3H3/t8-,9-,10+,11?,12+,14-,15+,16-/m1/s1.
What are the key properties of [(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,3,3,3-pentafluoropropanoate?
[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 430.37 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 72734447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).