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

C10H10O4S — CID 10751712

IUPAC(1S,7R)-1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC[C@]12C=C[C@](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/t5?,6?,9-,10+,15?
InChIKeyGJEBIBZTIGFOGU-XGVHBXFESA-N
MW226.25 g/mol
LogP0.15
Rot. Bonds

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

(1S,7R)-1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 10751712) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is (1S,7R)-1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,7R)-1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID10751712
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name(1S,7R)-1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC[C@]12C=C[C@](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/t5?,6?,9-,10+,15?
InChIKeyGJEBIBZTIGFOGU-XGVHBXFESA-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'}

Analyze (1S,7R)-1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione 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 (1S,7R)-1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,7R)-1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 10751712) is (1S,7R)-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 (1S,7R)-1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,7R)-1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C[C@]12C=C[C@](C)(C3C(=O)OC(=O)C31)S2=O.
What is the InChIKey of (1S,7R)-1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is GJEBIBZTIGFOGU-XGVHBXFESA-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/t5?,6?,9-,10+,15?.
What are the key properties of (1S,7R)-1,7-dimethyl-10-oxo-4-oxa-10λ4-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,7R)-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 (1S,7R)-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 10751712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).