(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C13H19F3O5S — CID 100968134

IUPAC(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CSC(F)(F)F)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H19F3O5S/c1-11(2)18-7-6(5-22-13(14,15)16)17-10-9(8(7)19-11)20-12(3,4)21-10/h6-10H,5H2,1-4H3/t6-,7+,8+,9-,10-/m1/s1
InChIKeyKUBWYVKECAIBHH-SOYHJAILSA-N
MW344.35 g/mol
LogP2.64
Rot. Bonds2

About (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 100968134) has the molecular formula C13H19F3O5S and a molecular weight of 344.35 g/mol. Its IUPAC name is (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID100968134
Molecular FormulaC13H19F3O5S
Molecular Weight344.35 g/mol
Exact Mass344.09
IUPAC Name(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CSC(F)(F)F)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H19F3O5S/c1-11(2)18-7-6(5-22-13(14,15)16)17-10-9(8(7)19-11)20-12(3,4)21-10/h6-10H,5H2,1-4H3/t6-,7+,8+,9-,10-/m1/s1
InChIKeyKUBWYVKECAIBHH-SOYHJAILSA-N
XLogP2.64
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Related Compounds

(1S,6R,9R)-4,4,11,11-tetramethyl-8-(methylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 135033228
(1S,2R,6R,8R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 70895184
(1S,2R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 138721407
S-[[(1R,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] ethanethioate
CID 101383773
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 97399157
[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 58013640
[(1R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70451170
[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 54200046
[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 7057262
[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 7057909
[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70795288
[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70793572

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 100968134) is (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CC1(C)O[C@H]2[C@@H](O1)[C@@H](CSC(F)(F)F)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is KUBWYVKECAIBHH-SOYHJAILSA-N. The full InChI is InChI=1S/C13H19F3O5S/c1-11(2)18-7-6(5-22-13(14,15)16)17-10-9(8(7)19-11)20-12(3,4)21-10/h6-10H,5H2,1-4H3/t6-,7+,8+,9-,10-/m1/s1.
What are the key properties of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 344.35 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(trifluoromethylsulfanylmethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 100968134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).