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

C8H10F2N2O6S — CID 175934678

IUPAC(7S,10R)-7-(1,1-difluoro-2-hydroxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
SMILESO=C1N2OS(=O)(=O)O[C@]3(C(F)(F)CO)CC[C@@H]2CN13
InChIInChI=1S/C8H10F2N2O6S/c9-7(10,4-13)8-2-1-5-3-11(8)6(14)12(5)18-19(15,16)17-8/h5,13H,1-4H2/t5-,8+/m1/s1
InChIKeyWLZXNRXXKODJCM-XRGYYRRGSA-N
MW300.24 g/mol
LogP-0.58
Rot. Bonds2

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

(7S,10R)-7-(1,1-difluoro-2-hydroxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one (PubChem CID 175934678) has the molecular formula C8H10F2N2O6S and a molecular weight of 300.24 g/mol. Its IUPAC name is (7S,10R)-7-(1,1-difluoro-2-hydroxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one.

Molecular Properties

Compound Name(7S,10R)-7-(1,1-difluoro-2-hydroxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
PubChem CID175934678
Molecular FormulaC8H10F2N2O6S
Molecular Weight300.24 g/mol
Exact Mass300.02
IUPAC Name(7S,10R)-7-(1,1-difluoro-2-hydroxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
SMILESO=C1N2OS(=O)(=O)O[C@]3(C(F)(F)CO)CC[C@@H]2CN13
InChIInChI=1S/C8H10F2N2O6S/c9-7(10,4-13)8-2-1-5-3-11(8)6(14)12(5)18-19(15,16)17-8/h5,13H,1-4H2/t5-,8+/m1/s1
InChIKeyWLZXNRXXKODJCM-XRGYYRRGSA-N
XLogP-0.58
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

[(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 150227555
[(2S,5R)-7-oxo-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 151524627
sodium;[(2S,5R)-7-oxo-2-(2,2,2-trifluoro-1-hydroxyethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 157290089
sodium;[(2S,5R)-2-(1,1-difluoro-2-hydroxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 159913350
CID 175934662
CID 175934662
CID 175934672
CID 175934672
CID 175934677
CID 175934677
(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

Frequently Asked Questions

What is the IUPAC name of (7S,10R)-7-(1,1-difluoro-2-hydroxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one?
The IUPAC name of (7S,10R)-7-(1,1-difluoro-2-hydroxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one (CID 175934678) is (7S,10R)-7-(1,1-difluoro-2-hydroxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one.
What is the SMILES notation for (7S,10R)-7-(1,1-difluoro-2-hydroxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one?
The canonical SMILES for (7S,10R)-7-(1,1-difluoro-2-hydroxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one is O=C1N2OS(=O)(=O)O[C@]3(C(F)(F)CO)CC[C@@H]2CN13.
What is the InChIKey of (7S,10R)-7-(1,1-difluoro-2-hydroxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one?
The InChIKey is WLZXNRXXKODJCM-XRGYYRRGSA-N. The full InChI is InChI=1S/C8H10F2N2O6S/c9-7(10,4-13)8-2-1-5-3-11(8)6(14)12(5)18-19(15,16)17-8/h5,13H,1-4H2/t5-,8+/m1/s1.
What are the key properties of (7S,10R)-7-(1,1-difluoro-2-hydroxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one?
(7S,10R)-7-(1,1-difluoro-2-hydroxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one has a molecular weight of 300.24 g/mol, XLogP of -0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R)-7-(1,1-difluoro-2-hydroxyethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one is sourced from PubChem (CID 175934678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).