9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione

C8H8O5S — CID 4155744

IUPAC9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione
SMILESO=C1OC(=O)C2C3CS(=O)(=O)CC3C12
InChIInChI=1S/C8H8O5S/c9-7-5-3-1-14(11,12)2-4(3)6(5)8(10)13-7/h3-6H,1-2H2
InChIKeyXDMVLZSXVDCDKD-UHFFFAOYSA-N
MW216.21 g/mol
LogP-1.02
Rot. Bonds

About 9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione

9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione (PubChem CID 4155744) has the molecular formula C8H8O5S and a molecular weight of 216.21 g/mol. Its IUPAC name is 9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione.

Molecular Properties

Compound Name9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione
PubChem CID4155744
Molecular FormulaC8H8O5S
Molecular Weight216.21 g/mol
Exact Mass216.01
IUPAC Name9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione
SMILESO=C1OC(=O)C2C3CS(=O)(=O)CC3C12
InChIInChI=1S/C8H8O5S/c9-7-5-3-1-14(11,12)2-4(3)6(5)8(10)13-7/h3-6H,1-2H2
InChIKeyXDMVLZSXVDCDKD-UHFFFAOYSA-N
XLogP-1.02
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione?
The IUPAC name of 9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione (CID 4155744) is 9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione.
What is the SMILES notation for 9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione?
The canonical SMILES for 9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione is O=C1OC(=O)C2C3CS(=O)(=O)CC3C12.
What is the InChIKey of 9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione?
The InChIKey is XDMVLZSXVDCDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5S/c9-7-5-3-1-14(11,12)2-4(3)6(5)8(10)13-7/h3-6H,1-2H2.
What are the key properties of 9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione?
9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione has a molecular weight of 216.21 g/mol, XLogP of -1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione is sourced from PubChem (CID 4155744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).