Basic information
- Standard SMILES
C#C[C@@H]1[C@H]2CC[C@H](CCCC(=O)OC)CO[C@H]2C[C@H]1OC1CCCCO1- InChIKey
CBGHZBAVKLFHJN-CJYYTRSSSA-N- Molecular formula
- C21H32O5
- Average molar mass
- 364.5 g/mol
Names & identifiers
- Preferred name
- Methyl 4-[(3S,5aR,6S,7R,8aS)-6-ethynyl-7-(tetrahydro-2H-pyran-2-yloxy)octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate
- IUPAC
- methyl 4-[(3S,5aR,6S,7R,8aS)-6-ethynyl-7-(oxan-2-yloxy)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate
Names & synonyms
CBGHZBAVKLFHJN-CJYYTRSSSA-NMethyl 4-[(3S,5aR,6S,7R,8aS)-6-ethynyl-7-(tetrahydro-2H-pyran-2-yloxy)octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate
Database identifiers
- PubChem CID
- 86704363
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 54 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 510
Related reactions
1 records
Compound notes
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