diethyl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate

C12H18O6S — CID 10401958

IUPACdiethyl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CCS(=O)(=O)[C@H]2[C@@H]1C(=O)OCC
InChIInChI=1S/C12H18O6S/c1-3-17-11(13)8-7-5-6-19(15,16)10(7)9(8)12(14)18-4-2/h7-10H,3-6H2,1-2H3/t7-,8-,9-,10-/m1/s1
InChIKeyBZRJEEBXCLMMEF-ZYUZMQFOSA-N
MW290.34 g/mol
LogP0.16
Rot. Bonds4

About diethyl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate

diethyl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate (PubChem CID 10401958) has the molecular formula C12H18O6S and a molecular weight of 290.34 g/mol. Its IUPAC name is diethyl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
PubChem CID10401958
Molecular FormulaC12H18O6S
Molecular Weight290.34 g/mol
Exact Mass290.08
IUPAC Namediethyl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CCS(=O)(=O)[C@H]2[C@@H]1C(=O)OCC
InChIInChI=1S/C12H18O6S/c1-3-17-11(13)8-7-5-6-19(15,16)10(7)9(8)12(14)18-4-2/h7-10H,3-6H2,1-2H3/t7-,8-,9-,10-/m1/s1
InChIKeyBZRJEEBXCLMMEF-ZYUZMQFOSA-N
XLogP0.16
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze diethyl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate with MolForge

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Related Compounds

3,3-Dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decane-8,10-dione
CID 14938410
dimethyl (1S,5R,6S,7R)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 337655
Dimethyl 3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 3890435
(1S,2R,6R,7R)-3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decane-8,10-dione
CID 9990877
(1R,5R,6R,7S)-2,2-dioxo-2lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
CID 10082748
(1S,2R,6R,7R)-3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decan-8-one
CID 10330483
dimethyl (1R,5R,6R,7S)-2,2-dioxo-2lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 10355335
dipropan-2-yl (1R,5R,6R,7S)-2,2-dioxo-2lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 10358502
dimethyl (1R,5S,6R,7R)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 12914640
(1S,2R,6R,7R)-3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decan-10-one
CID 10262243
3,3-Dimethyl-2,2,6-trioxo-2lambda6-thiabicyclo[3.2.0]heptane-4-carboxylate
CID 74600399
dimethyl (1S,5R,6R,7S)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 92529308

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate?
The IUPAC name of diethyl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate (CID 10401958) is diethyl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate.
What is the SMILES notation for diethyl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate?
The canonical SMILES for diethyl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate is CCOC(=O)[C@@H]1[C@H]2CCS(=O)(=O)[C@H]2[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate?
The InChIKey is BZRJEEBXCLMMEF-ZYUZMQFOSA-N. The full InChI is InChI=1S/C12H18O6S/c1-3-17-11(13)8-7-5-6-19(15,16)10(7)9(8)12(14)18-4-2/h7-10H,3-6H2,1-2H3/t7-,8-,9-,10-/m1/s1.
What are the key properties of diethyl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate?
diethyl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate has a molecular weight of 290.34 g/mol, XLogP of 0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate is sourced from PubChem (CID 10401958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).