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Basic information
- Standard SMILES
C[C@@H](O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCc2ccc(C(=O)O)s2)[C@H](Cl)C[C@H]1O- InChIKey
VXSRPAQNHPYETH-OSMZHDNNSA-N- Molecular formula
- C21H31ClO5S
- Average molar mass
- 431 g/mol
Names & identifiers
- Preferred name
- 5-(3-((1R,2R,3R,5R)-5-chloro-2-((3S,7R,E)-3,7-dihydroxyoct-1-enyl)-3-hydroxycyclopentyl)propyl)thiophene-2-carboxylic Acid
- IUPAC
- 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(E,3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
Names & synonyms
SCHEMBL1398322VXSRPAQNHPYETH-OSMZHDNNSA-N5-(3-((1R,2R,3R,5R)-5-chloro-2-((3S,7R,E)-3,7-dihydroxyoct-1-enyl)-3-hydroxycyclopentyl)propyl)thiophene-2-carboxylic Acid
Database identifiers
- PubChem CID
- 57734103
Properties
Computed structural propertiesFilling in
- XLogP
- 3.6
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 517
Related reactions
2 records
Compound notes
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