(1R,2S,6R,7S)-3,3,5,5,8,8,10,10-octafluoro-4,9-dioxatricyclo[5.3.1.02,6]undecane

C9H6F8O2 — CID 11098531

IUPAC(1R,2S,6R,7S)-3,3,5,5,8,8,10,10-octafluoro-4,9-dioxatricyclo[5.3.1.02,6]undecane
SMILESFC1(F)OC(F)(F)[C@H]2[C@@H]1[C@H]1C[C@@H]2C(F)(F)OC1(F)F
InChIInChI=1S/C9H6F8O2/c10-6(11)2-1-3(7(12,13)18-6)5-4(2)8(14,15)19-9(5,16)17/h2-5H,1H2/t2-,3+,4+,5-
InChIKeyBLNGJTPOIQQONF-YPVPKEFPSA-N
MW298.13 g/mol
LogP3.29
Rot. Bonds

About (1R,2S,6R,7S)-3,3,5,5,8,8,10,10-octafluoro-4,9-dioxatricyclo[5.3.1.02,6]undecane

(1R,2S,6R,7S)-3,3,5,5,8,8,10,10-octafluoro-4,9-dioxatricyclo[5.3.1.02,6]undecane (PubChem CID 11098531) has the molecular formula C9H6F8O2 and a molecular weight of 298.13 g/mol. Its IUPAC name is (1R,2S,6R,7S)-3,3,5,5,8,8,10,10-octafluoro-4,9-dioxatricyclo[5.3.1.02,6]undecane.

Molecular Properties

Compound Name(1R,2S,6R,7S)-3,3,5,5,8,8,10,10-octafluoro-4,9-dioxatricyclo[5.3.1.02,6]undecane
PubChem CID11098531
Molecular FormulaC9H6F8O2
Molecular Weight298.13 g/mol
Exact Mass298.02
IUPAC Name(1R,2S,6R,7S)-3,3,5,5,8,8,10,10-octafluoro-4,9-dioxatricyclo[5.3.1.02,6]undecane
SMILESFC1(F)OC(F)(F)[C@H]2[C@@H]1[C@H]1C[C@@H]2C(F)(F)OC1(F)F
InChIInChI=1S/C9H6F8O2/c10-6(11)2-1-3(7(12,13)18-6)5-4(2)8(14,15)19-9(5,16)17/h2-5H,1H2/t2-,3+,4+,5-
InChIKeyBLNGJTPOIQQONF-YPVPKEFPSA-N
XLogP3.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.13
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2S,6R,7S)-3,3,5,5,8,8,10,10-octafluoro-4,9-dioxatricyclo[5.3.1.02,6]undecane with MolForge

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Related Compounds

2,2,3,5,6,6-hexafluoro-1,4-dioxane
CID 74024068
1-methyltricyclo[2.1.0.02,5]pentane
CID 86129037
2,2-difluoro-3,4-dimethylbicyclo[3.1.0]hexane
CID 90058200
(1R,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane-6,6,7,7-tetracarbonitrile
CID 99733172
4,4,8,8-tetrachlorotricyclo[5.1.0.03,5]octane
CID 12536814
3,3,4,4-tetrafluorooxolane
CID 2782427
(3S,4S)-7,7-difluorobicyclo[4.1.0]heptane-3,4-diamine
CID 134438278
(1S,2S,4R,5S,7R,9S)-3,3,6,6,10,10-hexachlorotetracyclo[7.1.0.02,4.05,7]decane
CID 11945003
7,7-difluorobicyclo[2.2.1]heptane-2,5-diamine
CID 21301277
3-bromo-6,6-difluorobicyclo[3.1.0]hexane
CID 130115031
(2S,3R,5S,6R,8S,9R,11S,12R)-4,10-dioxahexacyclo[5.5.1.02,6.03,5.08,12.09,11]tridecane-3,5,9,11-tetracarbonyl chloride
CID 101057066
1,4-difluorocubane
CID 11819150

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-3,3,5,5,8,8,10,10-octafluoro-4,9-dioxatricyclo[5.3.1.02,6]undecane?
The IUPAC name of (1R,2S,6R,7S)-3,3,5,5,8,8,10,10-octafluoro-4,9-dioxatricyclo[5.3.1.02,6]undecane (CID 11098531) is (1R,2S,6R,7S)-3,3,5,5,8,8,10,10-octafluoro-4,9-dioxatricyclo[5.3.1.02,6]undecane.
What is the SMILES notation for (1R,2S,6R,7S)-3,3,5,5,8,8,10,10-octafluoro-4,9-dioxatricyclo[5.3.1.02,6]undecane?
The canonical SMILES for (1R,2S,6R,7S)-3,3,5,5,8,8,10,10-octafluoro-4,9-dioxatricyclo[5.3.1.02,6]undecane is FC1(F)OC(F)(F)[C@H]2[C@@H]1[C@H]1C[C@@H]2C(F)(F)OC1(F)F.
What is the InChIKey of (1R,2S,6R,7S)-3,3,5,5,8,8,10,10-octafluoro-4,9-dioxatricyclo[5.3.1.02,6]undecane?
The InChIKey is BLNGJTPOIQQONF-YPVPKEFPSA-N. The full InChI is InChI=1S/C9H6F8O2/c10-6(11)2-1-3(7(12,13)18-6)5-4(2)8(14,15)19-9(5,16)17/h2-5H,1H2/t2-,3+,4+,5-.
What are the key properties of (1R,2S,6R,7S)-3,3,5,5,8,8,10,10-octafluoro-4,9-dioxatricyclo[5.3.1.02,6]undecane?
(1R,2S,6R,7S)-3,3,5,5,8,8,10,10-octafluoro-4,9-dioxatricyclo[5.3.1.02,6]undecane has a molecular weight of 298.13 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-3,3,5,5,8,8,10,10-octafluoro-4,9-dioxatricyclo[5.3.1.02,6]undecane is sourced from PubChem (CID 11098531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).