3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decane-8,10-dione

C8H8O5S — CID 14938410

IUPAC3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decane-8,10-dione
SMILESO=C1OC(=O)C2C1C1CCS(=O)(=O)C12
InChIInChI=1S/C8H8O5S/c9-7-4-3-1-2-14(11,12)6(3)5(4)8(10)13-7/h3-6H,1-2H2
InChIKeyOLPVXDYZUWZATN-UHFFFAOYSA-N
MW216.21 g/mol
LogP-0.88
Rot. Bonds

About 3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decane-8,10-dione

3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decane-8,10-dione (PubChem CID 14938410) has the molecular formula C8H8O5S and a molecular weight of 216.21 g/mol. Its IUPAC name is 3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decane-8,10-dione.

Molecular Properties

Compound Name3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decane-8,10-dione
PubChem CID14938410
Molecular FormulaC8H8O5S
Molecular Weight216.21 g/mol
Exact Mass216.01
IUPAC Name3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decane-8,10-dione
SMILESO=C1OC(=O)C2C1C1CCS(=O)(=O)C12
InChIInChI=1S/C8H8O5S/c9-7-4-3-1-2-14(11,12)6(3)5(4)8(10)13-7/h3-6H,1-2H2
InChIKeyOLPVXDYZUWZATN-UHFFFAOYSA-N
XLogP-0.88
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 ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decane-8,10-dione with MolForge

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Related Compounds

Hexahydrothieno[3',4':3,4]cyclobuta[1,2-c]furan-1,3-dione 5,5-dioxide
CID 4155744
(1S,2R,6R,7R)-3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decane-8,10-dione
CID 9990877
(1R,5R,6R,7S)-2,2-dioxo-2lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
CID 10082748
(1S,2R,6R,7R)-3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decan-8-one
CID 10330483
dimethyl (1R,5R,6R,7S)-2,2-dioxo-2lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 10355335
2-Methyl-9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione
CID 10751920
1-Methyl-9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione
CID 10847037
4-Oxa-9-thiatricyclo[5.3.0.02,6]decane-3,5-dione
CID 85787322
(1S,2R,6R,7R)-3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decan-10-one
CID 10262243
diethyl (1R,5R,6R,7S)-2,2-dioxo-2lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 10401958
(1S,6S,7R)-9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione
CID 11944766
(1R,6S,7S)-9,9-dioxo-4-oxa-9lambda6-thiatricyclo[5.3.0.02,6]decane-3,5-dione
CID 11944767

Frequently Asked Questions

What is the IUPAC name of 3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decane-8,10-dione?
The IUPAC name of 3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decane-8,10-dione (CID 14938410) is 3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decane-8,10-dione.
What is the SMILES notation for 3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decane-8,10-dione?
The canonical SMILES for 3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decane-8,10-dione is O=C1OC(=O)C2C1C1CCS(=O)(=O)C12.
What is the InChIKey of 3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decane-8,10-dione?
The InChIKey is OLPVXDYZUWZATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5S/c9-7-4-3-1-2-14(11,12)6(3)5(4)8(10)13-7/h3-6H,1-2H2.
What are the key properties of 3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decane-8,10-dione?
3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decane-8,10-dione has a molecular weight of 216.21 g/mol, XLogP of -0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dioxo-9-oxa-3lambda6-thiatricyclo[5.3.0.02,6]decane-8,10-dione is sourced from PubChem (CID 14938410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).