(1S,2S,6R,9R)-6-methyl-9-methylsulfonylsulfonyltricyclo[4.3.0.02,9]non-4-en-8-one

C11H14O5S2 — CID 101235630

IUPAC(1S,2S,6R,9R)-6-methyl-9-methylsulfonylsulfonyltricyclo[4.3.0.02,9]non-4-en-8-one
SMILESC[C@@]12C=CC[C@H]3[C@@H]1[C@@]3(S(=O)(=O)S(C)(=O)=O)C(=O)C2
InChIInChI=1S/C11H14O5S2/c1-10-5-3-4-7-9(10)11(7,8(12)6-10)18(15,16)17(2,13)14/h3,5,7,9H,4,6H2,1-2H3/t7-,9-,10-,11-/m0/s1
InChIKeyDYONCDVRBNMVSW-ASXGKARISA-N
MW290.36 g/mol
LogP0.28
Rot. Bonds2

About (1S,2S,6R,9R)-6-methyl-9-methylsulfonylsulfonyltricyclo[4.3.0.02,9]non-4-en-8-one

(1S,2S,6R,9R)-6-methyl-9-methylsulfonylsulfonyltricyclo[4.3.0.02,9]non-4-en-8-one (PubChem CID 101235630) has the molecular formula C11H14O5S2 and a molecular weight of 290.36 g/mol. Its IUPAC name is (1S,2S,6R,9R)-6-methyl-9-methylsulfonylsulfonyltricyclo[4.3.0.02,9]non-4-en-8-one.

Molecular Properties

Compound Name(1S,2S,6R,9R)-6-methyl-9-methylsulfonylsulfonyltricyclo[4.3.0.02,9]non-4-en-8-one
PubChem CID101235630
Molecular FormulaC11H14O5S2
Molecular Weight290.36 g/mol
Exact Mass290.03
IUPAC Name(1S,2S,6R,9R)-6-methyl-9-methylsulfonylsulfonyltricyclo[4.3.0.02,9]non-4-en-8-one
SMILESC[C@@]12C=CC[C@H]3[C@@H]1[C@@]3(S(=O)(=O)S(C)(=O)=O)C(=O)C2
InChIInChI=1S/C11H14O5S2/c1-10-5-3-4-7-9(10)11(7,8(12)6-10)18(15,16)17(2,13)14/h3,5,7,9H,4,6H2,1-2H3/t7-,9-,10-,11-/m0/s1
InChIKeyDYONCDVRBNMVSW-ASXGKARISA-N
XLogP0.28
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,9R)-6-methyl-9-methylsulfonylsulfonyltricyclo[4.3.0.02,9]non-4-en-8-one 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,2S,6R,9R)-6-methyl-9-methylsulfonylsulfonyltricyclo[4.3.0.02,9]non-4-en-8-one?
The IUPAC name of (1S,2S,6R,9R)-6-methyl-9-methylsulfonylsulfonyltricyclo[4.3.0.02,9]non-4-en-8-one (CID 101235630) is (1S,2S,6R,9R)-6-methyl-9-methylsulfonylsulfonyltricyclo[4.3.0.02,9]non-4-en-8-one.
What is the SMILES notation for (1S,2S,6R,9R)-6-methyl-9-methylsulfonylsulfonyltricyclo[4.3.0.02,9]non-4-en-8-one?
The canonical SMILES for (1S,2S,6R,9R)-6-methyl-9-methylsulfonylsulfonyltricyclo[4.3.0.02,9]non-4-en-8-one is C[C@@]12C=CC[C@H]3[C@@H]1[C@@]3(S(=O)(=O)S(C)(=O)=O)C(=O)C2.
What is the InChIKey of (1S,2S,6R,9R)-6-methyl-9-methylsulfonylsulfonyltricyclo[4.3.0.02,9]non-4-en-8-one?
The InChIKey is DYONCDVRBNMVSW-ASXGKARISA-N. The full InChI is InChI=1S/C11H14O5S2/c1-10-5-3-4-7-9(10)11(7,8(12)6-10)18(15,16)17(2,13)14/h3,5,7,9H,4,6H2,1-2H3/t7-,9-,10-,11-/m0/s1.
What are the key properties of (1S,2S,6R,9R)-6-methyl-9-methylsulfonylsulfonyltricyclo[4.3.0.02,9]non-4-en-8-one?
(1S,2S,6R,9R)-6-methyl-9-methylsulfonylsulfonyltricyclo[4.3.0.02,9]non-4-en-8-one has a molecular weight of 290.36 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,9R)-6-methyl-9-methylsulfonylsulfonyltricyclo[4.3.0.02,9]non-4-en-8-one is sourced from PubChem (CID 101235630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).