(7S,10R)-5,5-dioxo-7-(trifluoromethoxymethyl)-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one

C8H9F3N2O6S — CID 175934657

IUPAC(7S,10R)-5,5-dioxo-7-(trifluoromethoxymethyl)-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
SMILESO=C1N2OS(=O)(=O)O[C@]3(COC(F)(F)F)CC[C@@H]2CN13
InChIInChI=1S/C8H9F3N2O6S/c9-8(10,11)17-4-7-2-1-5-3-12(7)6(14)13(5)19-20(15,16)18-7/h5H,1-4H2/t5-,7+/m1/s1
InChIKeyJSOMKHCDMBVYTC-VDTYLAMSSA-N
MW318.23 g/mol
LogP0.33
Rot. Bonds2

About (7S,10R)-5,5-dioxo-7-(trifluoromethoxymethyl)-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one

(7S,10R)-5,5-dioxo-7-(trifluoromethoxymethyl)-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one (PubChem CID 175934657) has the molecular formula C8H9F3N2O6S and a molecular weight of 318.23 g/mol. Its IUPAC name is (7S,10R)-5,5-dioxo-7-(trifluoromethoxymethyl)-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one.

Molecular Properties

Compound Name(7S,10R)-5,5-dioxo-7-(trifluoromethoxymethyl)-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
PubChem CID175934657
Molecular FormulaC8H9F3N2O6S
Molecular Weight318.23 g/mol
Exact Mass318.01
IUPAC Name(7S,10R)-5,5-dioxo-7-(trifluoromethoxymethyl)-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
SMILESO=C1N2OS(=O)(=O)O[C@]3(COC(F)(F)F)CC[C@@H]2CN13
InChIInChI=1S/C8H9F3N2O6S/c9-8(10,11)17-4-7-2-1-5-3-12(7)6(14)13(5)19-20(15,16)18-7/h5H,1-4H2/t5-,7+/m1/s1
InChIKeyJSOMKHCDMBVYTC-VDTYLAMSSA-N
XLogP0.33
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7S,10R)-5,5-dioxo-7-(trifluoromethoxymethyl)-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one with MolForge

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Related Compounds

sodium;[(2S,5R)-7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 161230398
[(2S,5R)-7-oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 152252454
CID 175934656
CID 175934656
CID 175934662
CID 175934662
[7-Oxo-2-(trifluoromethoxymethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175964828
(7S,10R)-7-(1,1-difluoro-2-methoxyethyl)-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934663
(7S,10R)-7-(difluoromethyl)-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934671
(7S,10R)-7-(1,1-difluoroethyl)-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934673
CID 175934670
CID 175934670

Frequently Asked Questions

What is the IUPAC name of (7S,10R)-5,5-dioxo-7-(trifluoromethoxymethyl)-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one?
The IUPAC name of (7S,10R)-5,5-dioxo-7-(trifluoromethoxymethyl)-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one (CID 175934657) is (7S,10R)-5,5-dioxo-7-(trifluoromethoxymethyl)-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one.
What is the SMILES notation for (7S,10R)-5,5-dioxo-7-(trifluoromethoxymethyl)-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one?
The canonical SMILES for (7S,10R)-5,5-dioxo-7-(trifluoromethoxymethyl)-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one is O=C1N2OS(=O)(=O)O[C@]3(COC(F)(F)F)CC[C@@H]2CN13.
What is the InChIKey of (7S,10R)-5,5-dioxo-7-(trifluoromethoxymethyl)-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one?
The InChIKey is JSOMKHCDMBVYTC-VDTYLAMSSA-N. The full InChI is InChI=1S/C8H9F3N2O6S/c9-8(10,11)17-4-7-2-1-5-3-12(7)6(14)13(5)19-20(15,16)18-7/h5H,1-4H2/t5-,7+/m1/s1.
What are the key properties of (7S,10R)-5,5-dioxo-7-(trifluoromethoxymethyl)-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one?
(7S,10R)-5,5-dioxo-7-(trifluoromethoxymethyl)-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one has a molecular weight of 318.23 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R)-5,5-dioxo-7-(trifluoromethoxymethyl)-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one is sourced from PubChem (CID 175934657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).