5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol

C6H8O5S — CID 59228918

IUPAC5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol
SMILESO=S1(=O)OC2C(O)C3CC1C2O3
InChIInChI=1S/C6H8O5S/c7-4-2-1-3-5(10-2)6(4)11-12(3,8)9/h2-7H,1H2
InChIKeyHRXXRCJBTLVTET-UHFFFAOYSA-N
MW192.19 g/mol
LogP-1.38
Rot. Bonds

About 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol

5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol (PubChem CID 59228918) has the molecular formula C6H8O5S and a molecular weight of 192.19 g/mol. Its IUPAC name is 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol.

Molecular Properties

Compound Name5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol
PubChem CID59228918
Molecular FormulaC6H8O5S
Molecular Weight192.19 g/mol
Exact Mass192.01
IUPAC Name5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol
SMILESO=S1(=O)OC2C(O)C3CC1C2O3
InChIInChI=1S/C6H8O5S/c7-4-2-1-3-5(10-2)6(4)11-12(3,8)9/h2-7H,1H2
InChIKeyHRXXRCJBTLVTET-UHFFFAOYSA-N
XLogP-1.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol?
The IUPAC name of 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol (CID 59228918) is 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol.
What is the SMILES notation for 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol?
The canonical SMILES for 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol is O=S1(=O)OC2C(O)C3CC1C2O3.
What is the InChIKey of 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol?
The InChIKey is HRXXRCJBTLVTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5S/c7-4-2-1-3-5(10-2)6(4)11-12(3,8)9/h2-7H,1H2.
What are the key properties of 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol?
5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol has a molecular weight of 192.19 g/mol, XLogP of -1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-ol is sourced from PubChem (CID 59228918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).