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

C7H8Cl2N2O5S — CID 175934655

IUPAC(7S,10R)-7-(dichloromethyl)-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(Cl)Cl)CC[C@@H]2CN13
InChIInChI=1S/C7H8Cl2N2O5S/c8-5(9)7-2-1-4-3-10(7)6(12)11(4)16-17(13,14)15-7/h4-5H,1-3H2/t4-,7+/m1/s1
InChIKeyOQJZVQNHEJUZJR-FBCQKBJTSA-N
MW303.12 g/mol
LogP0.59
Rot. Bonds1

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

(7S,10R)-7-(dichloromethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one (PubChem CID 175934655) has the molecular formula C7H8Cl2N2O5S and a molecular weight of 303.12 g/mol. Its IUPAC name is (7S,10R)-7-(dichloromethyl)-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-(dichloromethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
PubChem CID175934655
Molecular FormulaC7H8Cl2N2O5S
Molecular Weight303.12 g/mol
Exact Mass301.95
IUPAC Name(7S,10R)-7-(dichloromethyl)-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(Cl)Cl)CC[C@@H]2CN13
InChIInChI=1S/C7H8Cl2N2O5S/c8-5(9)7-2-1-4-3-10(7)6(12)11(4)16-17(13,14)15-7/h4-5H,1-3H2/t4-,7+/m1/s1
InChIKeyOQJZVQNHEJUZJR-FBCQKBJTSA-N
XLogP0.59
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.12
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7S,10R)-7-(dichloromethyl)-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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Related Compounds

[(2S,5R)-2-(dichloromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 152437468
CID 175934654
CID 175934654
CID 175934664
CID 175934664
CID 175934684
CID 175934684
CID 175934686
CID 175934686
(7R,10R)-7-chloro-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934665
(7S,10R)-5,5-dioxo-7-(trichloromethyl)-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934685
(7S,10R)-7-(chloromethyl)-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934687

Frequently Asked Questions

What is the IUPAC name of (7S,10R)-7-(dichloromethyl)-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-(dichloromethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one (CID 175934655) is (7S,10R)-7-(dichloromethyl)-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-(dichloromethyl)-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-(dichloromethyl)-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(Cl)Cl)CC[C@@H]2CN13.
What is the InChIKey of (7S,10R)-7-(dichloromethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one?
The InChIKey is OQJZVQNHEJUZJR-FBCQKBJTSA-N. The full InChI is InChI=1S/C7H8Cl2N2O5S/c8-5(9)7-2-1-4-3-10(7)6(12)11(4)16-17(13,14)15-7/h4-5H,1-3H2/t4-,7+/m1/s1.
What are the key properties of (7S,10R)-7-(dichloromethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one?
(7S,10R)-7-(dichloromethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one has a molecular weight of 303.12 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R)-7-(dichloromethyl)-5,5-dioxo-4,6-dioxa-5λ6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one is sourced from PubChem (CID 175934655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).