(5S,9S)-7,8-dimethyl-9-methylsulfanyl-2-oxaspiro[4.4]non-7-en-1-one

C11H16O2S — CID 10751046

IUPAC(5S,9S)-7,8-dimethyl-9-methylsulfanyl-2-oxaspiro[4.4]non-7-en-1-one
SMILESCS[C@H]1C(C)=C(C)C[C@@]12CCOC2=O
InChIInChI=1S/C11H16O2S/c1-7-6-11(4-5-13-10(11)12)9(14-3)8(7)2/h9H,4-6H2,1-3H3/t9-,11-/m0/s1
InChIKeyRYIAFFBUINWQPU-ONGXEEELSA-N
MW212.31 g/mol
LogP2.39
Rot. Bonds1

About (5S,9S)-7,8-dimethyl-9-methylsulfanyl-2-oxaspiro[4.4]non-7-en-1-one

(5S,9S)-7,8-dimethyl-9-methylsulfanyl-2-oxaspiro[4.4]non-7-en-1-one (PubChem CID 10751046) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is (5S,9S)-7,8-dimethyl-9-methylsulfanyl-2-oxaspiro[4.4]non-7-en-1-one.

Molecular Properties

Compound Name(5S,9S)-7,8-dimethyl-9-methylsulfanyl-2-oxaspiro[4.4]non-7-en-1-one
PubChem CID10751046
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name(5S,9S)-7,8-dimethyl-9-methylsulfanyl-2-oxaspiro[4.4]non-7-en-1-one
SMILESCS[C@H]1C(C)=C(C)C[C@@]12CCOC2=O
InChIInChI=1S/C11H16O2S/c1-7-6-11(4-5-13-10(11)12)9(14-3)8(7)2/h9H,4-6H2,1-3H3/t9-,11-/m0/s1
InChIKeyRYIAFFBUINWQPU-ONGXEEELSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,9S)-7,8-dimethyl-9-methylsulfanyl-2-oxaspiro[4.4]non-7-en-1-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 (5S,9S)-7,8-dimethyl-9-methylsulfanyl-2-oxaspiro[4.4]non-7-en-1-one?
The IUPAC name of (5S,9S)-7,8-dimethyl-9-methylsulfanyl-2-oxaspiro[4.4]non-7-en-1-one (CID 10751046) is (5S,9S)-7,8-dimethyl-9-methylsulfanyl-2-oxaspiro[4.4]non-7-en-1-one.
What is the SMILES notation for (5S,9S)-7,8-dimethyl-9-methylsulfanyl-2-oxaspiro[4.4]non-7-en-1-one?
The canonical SMILES for (5S,9S)-7,8-dimethyl-9-methylsulfanyl-2-oxaspiro[4.4]non-7-en-1-one is CS[C@H]1C(C)=C(C)C[C@@]12CCOC2=O.
What is the InChIKey of (5S,9S)-7,8-dimethyl-9-methylsulfanyl-2-oxaspiro[4.4]non-7-en-1-one?
The InChIKey is RYIAFFBUINWQPU-ONGXEEELSA-N. The full InChI is InChI=1S/C11H16O2S/c1-7-6-11(4-5-13-10(11)12)9(14-3)8(7)2/h9H,4-6H2,1-3H3/t9-,11-/m0/s1.
What are the key properties of (5S,9S)-7,8-dimethyl-9-methylsulfanyl-2-oxaspiro[4.4]non-7-en-1-one?
(5S,9S)-7,8-dimethyl-9-methylsulfanyl-2-oxaspiro[4.4]non-7-en-1-one has a molecular weight of 212.31 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-7,8-dimethyl-9-methylsulfanyl-2-oxaspiro[4.4]non-7-en-1-one is sourced from PubChem (CID 10751046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).