(1S,2S,6R)-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-5-one

C7H9NO4S — CID 70406188

IUPAC(1S,2S,6R)-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-5-one
SMILESO=C1NS(=O)(=O)[C@@H]2[C@@H]3CCC(O3)[C@H]12
InChIInChI=1S/C7H9NO4S/c9-7-5-3-1-2-4(12-3)6(5)13(10,11)8-7/h3-6H,1-2H2,(H,8,9)/t3?,4-,5-,6+/m0/s1
InChIKeyJVGGFUZSNRDJJY-SUEJFIHSSA-N
MW203.22 g/mol
LogP-1.01
Rot. Bonds

About (1S,2S,6R)-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-5-one

(1S,2S,6R)-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-5-one (PubChem CID 70406188) has the molecular formula C7H9NO4S and a molecular weight of 203.22 g/mol. Its IUPAC name is (1S,2S,6R)-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-5-one.

Molecular Properties

Compound Name(1S,2S,6R)-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-5-one
PubChem CID70406188
Molecular FormulaC7H9NO4S
Molecular Weight203.22 g/mol
Exact Mass203.03
IUPAC Name(1S,2S,6R)-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-5-one
SMILESO=C1NS(=O)(=O)[C@@H]2[C@@H]3CCC(O3)[C@H]12
InChIInChI=1S/C7H9NO4S/c9-7-5-3-1-2-4(12-3)6(5)13(10,11)8-7/h3-6H,1-2H2,(H,8,9)/t3?,4-,5-,6+/m0/s1
InChIKeyJVGGFUZSNRDJJY-SUEJFIHSSA-N
XLogP-1.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R)-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-5-one?
The IUPAC name of (1S,2S,6R)-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-5-one (CID 70406188) is (1S,2S,6R)-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-5-one.
What is the SMILES notation for (1S,2S,6R)-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-5-one?
The canonical SMILES for (1S,2S,6R)-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-5-one is O=C1NS(=O)(=O)[C@@H]2[C@@H]3CCC(O3)[C@H]12.
What is the InChIKey of (1S,2S,6R)-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-5-one?
The InChIKey is JVGGFUZSNRDJJY-SUEJFIHSSA-N. The full InChI is InChI=1S/C7H9NO4S/c9-7-5-3-1-2-4(12-3)6(5)13(10,11)8-7/h3-6H,1-2H2,(H,8,9)/t3?,4-,5-,6+/m0/s1.
What are the key properties of (1S,2S,6R)-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-5-one?
(1S,2S,6R)-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-5-one has a molecular weight of 203.22 g/mol, XLogP of -1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R)-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-5-one is sourced from PubChem (CID 70406188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).