Basic information
- CAS
122771-73-7- Standard SMILES
CC(=O)SCC1=C[C@H]2C[C@@]3(O)OC(=O)C=C3C(C)(C)[C@H]2CC1- InChIKey
AAHLYKZXCCLERI-GDZNZVCISA-N- Molecular formula
- C17H22O4S
- Average molar mass
- 322.4 g/mol
- Monoisotopic mass
- 322.12388035
Names & identifiers
- Preferred name
- S-[(9a-Hydroxy-4,4-dimethyl-2-oxo-2,4,4a,5,6,8a,9,9a-octahydronaphtho[2,3-b]furan-7-yl)methyl] ethanethioate
- IUPAC
- S-[[(4aS,8aR,9aR)-9a-hydroxy-4,4-dimethyl-2-oxo-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methyl] ethanethioate
Names & synonyms
S-[(9a-Hydroxy-4,4-dimethyl-2-oxo-2,4,4a,5,6,8a,9,9a-octahydronaphtho[2,3-b]furan-7-yl)methyl] ethanethioateDTXSID60924273S-[[(4aS,8aR,9aR)-9a-hydroxy-4,4-dimethyl-2-oxo-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methyl] ethanethioateS-{[(4aS,8aR,9aR)-9a-Hydroxy-4,4-dimethyl-2-oxo-2,4,4a,5,6,8a,9,9a-octahydronaphtho[2,3-b]furan-7-yl]methyl} ethanethioate
Database identifiers
- CAS
122771-73-7- PubChem CID
- 129774
- DTXSID
DTXSID60924273
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 88.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 589
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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