13-oxa-8-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione

C11H12O3S — CID 3080107

IUPAC13-oxa-8-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione
SMILESO=C1SC(=O)C23CCCC12C1CCC3O1
InChIInChI=1S/C11H12O3S/c12-8-10-4-1-5-11(10,9(13)15-8)7-3-2-6(10)14-7/h6-7H,1-5H2
InChIKeyOURAZKBVXBNBGB-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.50
Rot. Bonds

About 13-oxa-8-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione

13-oxa-8-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione (PubChem CID 3080107) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 13-oxa-8-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione.

Molecular Properties

Compound Name13-oxa-8-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione
PubChem CID3080107
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name13-oxa-8-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione
SMILESO=C1SC(=O)C23CCCC12C1CCC3O1
InChIInChI=1S/C11H12O3S/c12-8-10-4-1-5-11(10,9(13)15-8)7-3-2-6(10)14-7/h6-7H,1-5H2
InChIKeyOURAZKBVXBNBGB-UHFFFAOYSA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-oxa-8-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione?
The IUPAC name of 13-oxa-8-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione (CID 3080107) is 13-oxa-8-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione.
What is the SMILES notation for 13-oxa-8-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione?
The canonical SMILES for 13-oxa-8-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione is O=C1SC(=O)C23CCCC12C1CCC3O1.
What is the InChIKey of 13-oxa-8-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione?
The InChIKey is OURAZKBVXBNBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c12-8-10-4-1-5-11(10,9(13)15-8)7-3-2-6(10)14-7/h6-7H,1-5H2.
What are the key properties of 13-oxa-8-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione?
13-oxa-8-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione has a molecular weight of 224.28 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxa-8-thiatetracyclo[4.3.3.12,5.01,6]tridecane-7,9-dione is sourced from PubChem (CID 3080107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).