ethyl (1S,4R,5R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate

C11H16O6S — CID 71122163

IUPACethyl (1S,4R,5R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate
SMILESCCOC(=O)[C@@H]1CS(=O)(=O)[C@H]2[C@H](CC(=O)OC)[C@H]21
InChIInChI=1S/C11H16O6S/c1-3-17-11(13)7-5-18(14,15)10-6(9(7)10)4-8(12)16-2/h6-7,9-10H,3-5H2,1-2H3/t6-,7-,9+,10+/m1/s1
InChIKeyKKRFTYUKCPUBDP-XFFJFQIUSA-N
MW276.31 g/mol
LogP-0.23
Rot. Bonds4

About ethyl (1S,4R,5R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate

ethyl (1S,4R,5R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate (PubChem CID 71122163) has the molecular formula C11H16O6S and a molecular weight of 276.31 g/mol. Its IUPAC name is ethyl (1S,4R,5R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,5R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate
PubChem CID71122163
Molecular FormulaC11H16O6S
Molecular Weight276.31 g/mol
Exact Mass276.07
IUPAC Nameethyl (1S,4R,5R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate
SMILESCCOC(=O)[C@@H]1CS(=O)(=O)[C@H]2[C@H](CC(=O)OC)[C@H]21
InChIInChI=1S/C11H16O6S/c1-3-17-11(13)7-5-18(14,15)10-6(9(7)10)4-8(12)16-2/h6-7,9-10H,3-5H2,1-2H3/t6-,7-,9+,10+/m1/s1
InChIKeyKKRFTYUKCPUBDP-XFFJFQIUSA-N
XLogP-0.23
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (1S,4R,5R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,5R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate?
The IUPAC name of ethyl (1S,4R,5R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate (CID 71122163) is ethyl (1S,4R,5R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate.
What is the SMILES notation for ethyl (1S,4R,5R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate?
The canonical SMILES for ethyl (1S,4R,5R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate is CCOC(=O)[C@@H]1CS(=O)(=O)[C@H]2[C@H](CC(=O)OC)[C@H]21.
What is the InChIKey of ethyl (1S,4R,5R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate?
The InChIKey is KKRFTYUKCPUBDP-XFFJFQIUSA-N. The full InChI is InChI=1S/C11H16O6S/c1-3-17-11(13)7-5-18(14,15)10-6(9(7)10)4-8(12)16-2/h6-7,9-10H,3-5H2,1-2H3/t6-,7-,9+,10+/m1/s1.
What are the key properties of ethyl (1S,4R,5R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate?
ethyl (1S,4R,5R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate has a molecular weight of 276.31 g/mol, XLogP of -0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,5R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4-carboxylate is sourced from PubChem (CID 71122163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).