3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-sulfonic acid

C9H8O6S — CID 13179441

IUPAC3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-sulfonic acid
SMILESO=C1OC(=O)C2C3C=CC(C12)C3S(=O)(=O)O
InChIInChI=1S/C9H8O6S/c10-8-5-3-1-2-4(6(5)9(11)15-8)7(3)16(12,13)14/h1-7H,(H,12,13,14)
InChIKeyQSACMYXVZVKNCX-UHFFFAOYSA-N
MW244.22 g/mol
LogP-0.63
Rot. Bonds1

About 3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-sulfonic acid

3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-sulfonic acid (PubChem CID 13179441) has the molecular formula C9H8O6S and a molecular weight of 244.22 g/mol. Its IUPAC name is 3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-sulfonic acid.

Molecular Properties

Compound Name3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-sulfonic acid
PubChem CID13179441
Molecular FormulaC9H8O6S
Molecular Weight244.22 g/mol
Exact Mass244.00
IUPAC Name3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-sulfonic acid
SMILESO=C1OC(=O)C2C3C=CC(C12)C3S(=O)(=O)O
InChIInChI=1S/C9H8O6S/c10-8-5-3-1-2-4(6(5)9(11)15-8)7(3)16(12,13)14/h1-7H,(H,12,13,14)
InChIKeyQSACMYXVZVKNCX-UHFFFAOYSA-N
XLogP-0.63
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6S,7S)-10-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10487543
9,10-dimethyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 90482216
(1S,2R,6S,7S,8R,10S)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124604678
(1R,2R,6S,7R,8S,10R)-4-oxatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99726446
(1S,2R,6S,7S)-10-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095262
(1R,2R,6R,7S,8R,11S)-9-methyl-4-oxatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 124920369
(1S,2R,6R,7S,8R,9R,11S)-9-(2-oxopropyl)-4-oxatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 98126498
(1S,2R,3S,4S,5R,9S,10R,15R)-7-oxaheptacyclo[9.6.2.02,10.03,15.04,12.05,9.014,18]nonadec-16-ene-6,8-dione
CID 10265793
4,10-dioxatetracyclo[5.5.0.02,6.08,12]dodecane-3,5,9,11-tetrone
CID 12717041
4-methyl-2,5-dioxooxolane-3-sulfonic acid
CID 15435156
(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135037907
(1R,2S,4S,8S,10R,11R)-6-oxahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 124921392

Frequently Asked Questions

What is the IUPAC name of 3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-sulfonic acid?
The IUPAC name of 3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-sulfonic acid (CID 13179441) is 3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-sulfonic acid.
What is the SMILES notation for 3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-sulfonic acid?
The canonical SMILES for 3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-sulfonic acid is O=C1OC(=O)C2C3C=CC(C12)C3S(=O)(=O)O.
What is the InChIKey of 3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-sulfonic acid?
The InChIKey is QSACMYXVZVKNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O6S/c10-8-5-3-1-2-4(6(5)9(11)15-8)7(3)16(12,13)14/h1-7H,(H,12,13,14).
What are the key properties of 3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-sulfonic acid?
3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-sulfonic acid has a molecular weight of 244.22 g/mol, XLogP of -0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-ene-10-sulfonic acid is sourced from PubChem (CID 13179441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).