1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C10H10O4S — CID 85255924

IUPAC1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC12C=CC(C)(C3C(=O)OC(=O)C31)S2=O
InChIInChI=1S/C10H10O4S/c1-9-3-4-10(2,15(9)13)6-5(9)7(11)14-8(6)12/h3-6H,1-2H3
InChIKeyGJEBIBZTIGFOGU-UHFFFAOYSA-N
MW226.25 g/mol
LogP0.15
Rot. Bonds

About 1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 85255924) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is 1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID85255924
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC12C=CC(C)(C3C(=O)OC(=O)C31)S2=O
InChIInChI=1S/C10H10O4S/c1-9-3-4-10(2,15(9)13)6-5(9)7(11)14-8(6)12/h3-6H,1-2H3
InChIKeyGJEBIBZTIGFOGU-UHFFFAOYSA-N
XLogP0.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 85255924) is 1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC12C=CC(C)(C3C(=O)OC(=O)C31)S2=O.
What is the InChIKey of 1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is GJEBIBZTIGFOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c1-9-3-4-10(2,15(9)13)6-5(9)7(11)14-8(6)12/h3-6H,1-2H3.
What are the key properties of 1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 226.25 g/mol, XLogP of 0.15, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 85255924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).