2-Propanyl 4-[(3S,5aR,6R,7R,8aS)-6-[(1E)-3-oxo-4-phenoxy-1-buten-1-yl]-7-(tetrahydro-2H-pyran-2-yloxy)octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate

HCID 68752255
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Basic information

Standard SMILES
CC(C)OC(=O)CCC[C@H]1CC[C@@H]2[C@@H](/C=C/C(=O)COc3ccccc3)[C@H](OC3CCCCO3)C[C@@H]2OC1
InChIKey
CGJFBQWRHRPMRF-MVYWFBFJSA-N
Molecular formula
C31H44O7
Average molar mass
528.7 g/mol
Monoisotopic mass
528.30870374

Names & identifiers

Preferred name
2-Propanyl 4-[(3S,5aR,6R,7R,8aS)-6-[(1E)-3-oxo-4-phenoxy-1-buten-1-yl]-7-(tetrahydro-2H-pyran-2-yloxy)octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate
IUPAC
propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-7-(oxan-2-yloxy)-6-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate

Names & synonyms

SCHEMBL3705396CGJFBQWRHRPMRF-MVYWFBFJSA-N2-Propanyl 4-[(3S,5aR,6R,7R,8aS)-6-[(1E)-3-oxo-4-phenoxy-1-buten-1-yl]-7-(tetrahydro-2H-pyran-2-yloxy)octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate

Database identifiers

PubChem CID
68752255

Properties

Computed structural properties

XLogP
5.3
Topological polar surface area
80.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
7
Rotatable bonds
13
Heavy atoms
38

Related reactions

4 records
New reaction record

Compound notes

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