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

C8H10O6S — CID 10082748

IUPAC(1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CCS(=O)(=O)[C@H]2[C@@H]1C(=O)O
InChIInChI=1S/C8H10O6S/c9-7(10)4-3-1-2-15(13,14)6(3)5(4)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4-,5-,6-/m1/s1
InChIKeyGQHNMJJYCULNPC-KVTDHHQDSA-N
MW234.23 g/mol
LogP-0.80
Rot. Bonds2

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

(1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid (PubChem CID 10082748) has the molecular formula C8H10O6S and a molecular weight of 234.23 g/mol. Its IUPAC name is (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid.

Molecular Properties

Compound Name(1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
PubChem CID10082748
Molecular FormulaC8H10O6S
Molecular Weight234.23 g/mol
Exact Mass234.02
IUPAC Name(1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CCS(=O)(=O)[C@H]2[C@@H]1C(=O)O
InChIInChI=1S/C8H10O6S/c9-7(10)4-3-1-2-15(13,14)6(3)5(4)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4-,5-,6-/m1/s1
InChIKeyGQHNMJJYCULNPC-KVTDHHQDSA-N
XLogP-0.80
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

C9H11NaO5S
CID 45356920
3,3-Dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decane-8,10-dione
CID 14938410
3-Thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
CID 90739456
(1R,5S,6R,7S)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
CID 139060519
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
dimethyl (1R,5R,6R,7S)-2,2-dioxo-2lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 10355335
dimethyl (1R,5S,6R,7R)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 12914640
(1R,4S)-3,3-dimethyl-2,2,6-trioxo-2lambda6-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 3035237
diethyl (1R,5R,6R,7S)-2,2-dioxo-2lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 10401958
3,3-Dimethyl-2,2,6-trioxo-2lambda6-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 18541919

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid?
The IUPAC name of (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid (CID 10082748) is (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid.
What is the SMILES notation for (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid?
The canonical SMILES for (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid is O=C(O)[C@@H]1[C@H]2CCS(=O)(=O)[C@H]2[C@@H]1C(=O)O.
What is the InChIKey of (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid?
The InChIKey is GQHNMJJYCULNPC-KVTDHHQDSA-N. The full InChI is InChI=1S/C8H10O6S/c9-7(10)4-3-1-2-15(13,14)6(3)5(4)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4-,5-,6-/m1/s1.
What are the key properties of (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid?
(1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid has a molecular weight of 234.23 g/mol, XLogP of -0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R,7S)-2,2-dioxo-2λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid is sourced from PubChem (CID 10082748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).