(1S,5R,6S,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid

C16H20O12S2 — CID 139060518

IUPAC(1S,5R,6S,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CS(=O)(=O)C[C@H]2[C@@H]1C(=O)O.O=C(O)[C@@H]1[C@H]2CS(=O)(=O)C[C@H]2[C@@H]1C(=O)O
InChIInChI=1S/2C8H10O6S/c2*9-7(10)5-3-1-15(13,14)2-4(3)6(5)8(11)12/h2*3-6H,1-2H2,(H,9,10)(H,11,12)/t2*3-,4+,5+,6-
InChIKeyPEYFIIVMOSVRBD-DEQCOUFVSA-N
MW468.46 g/mol
LogP-1.88
Rot. Bonds4

About (1S,5R,6S,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid

(1S,5R,6S,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid (PubChem CID 139060518) has the molecular formula C16H20O12S2 and a molecular weight of 468.46 g/mol. Its IUPAC name is (1S,5R,6S,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid.

Molecular Properties

Compound Name(1S,5R,6S,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
PubChem CID139060518
Molecular FormulaC16H20O12S2
Molecular Weight468.46 g/mol
Exact Mass468.04
IUPAC Name(1S,5R,6S,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CS(=O)(=O)C[C@H]2[C@@H]1C(=O)O.O=C(O)[C@@H]1[C@H]2CS(=O)(=O)C[C@H]2[C@@H]1C(=O)O
InChIInChI=1S/2C8H10O6S/c2*9-7(10)5-3-1-15(13,14)2-4(3)6(5)8(11)12/h2*3-6H,1-2H2,(H,9,10)(H,11,12)/t2*3-,4+,5+,6-
InChIKeyPEYFIIVMOSVRBD-DEQCOUFVSA-N
XLogP-1.88
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(1R,5S,6R,7S)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
CID 139060519
(1R,4S,5S)-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 139090803
7-(7-Carboxy-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6-carbonyl)oxycarbonyl-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6-carboxylic acid
CID 21512935

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid?
The IUPAC name of (1S,5R,6S,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid (CID 139060518) is (1S,5R,6S,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid.
What is the SMILES notation for (1S,5R,6S,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid?
The canonical SMILES for (1S,5R,6S,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid is O=C(O)[C@@H]1[C@H]2CS(=O)(=O)C[C@H]2[C@@H]1C(=O)O.O=C(O)[C@@H]1[C@H]2CS(=O)(=O)C[C@H]2[C@@H]1C(=O)O.
What is the InChIKey of (1S,5R,6S,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid?
The InChIKey is PEYFIIVMOSVRBD-DEQCOUFVSA-N. The full InChI is InChI=1S/2C8H10O6S/c2*9-7(10)5-3-1-15(13,14)2-4(3)6(5)8(11)12/h2*3-6H,1-2H2,(H,9,10)(H,11,12)/t2*3-,4+,5+,6-.
What are the key properties of (1S,5R,6S,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid?
(1S,5R,6S,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid has a molecular weight of 468.46 g/mol, XLogP of -1.88, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,7R)-3,3-dioxo-3λ6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid is sourced from PubChem (CID 139060518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).