Basic information
- CAS
62410-77-9- Standard SMILES
CCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C(O)[C@@H]1C/C=C\CCCC=O- InChIKey
LJEHYEYWZYPKKY-HDKHACNSSA-N- Molecular formula
- C20H30O4
- Average molar mass
- 334.4 g/mol
- Monoisotopic mass
- 334.21440943
Names & identifiers
- Preferred name
- Prostaglandin D2 1,9-lactone
- IUPAC
- (Z)-7-[(1R,5R)-2-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enal
- English name
- (5Z,13E,15S)-9α,15-Dihydroxy-11-oxoprosta-5,13-dien-1-oic acid 1,9-lactone
- Molecular formula
- C20H30O4
- Molecular weight
- 334.46
Names & synonyms
PGD2 1,9-lactoneProstaglandin D2 1,9-lactoneBRN 4325977BRN 557772362410-77-9Prosta-5,13-dien-1-oic acid, 11,15-dihydroxy-9-oxo-, lambda-lactone, (5Z,11-alpha,13E,15S)-Prosta-5,13-dien-1-oic acid, 9,15-dihydroxy-11-oxo-, theta-lactone, (5Z,9-alpha,13E,15S)-(5Z,13E,15S)-9α,15-Dihydroxy-11-oxoprosta-5,13-dien-1-oic acid 1,9-lactoneProsta-5,13-dien-1-oic acid, 9,15-dihydroxy-11-oxo-, θ-lactone, (5Z,9α,13E,15S)- (9CI)
Database identifiers
- CAS
62410-77-9、62410-93-9- PubChem CID
- 6446545
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 12
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 476
Physicochemical properties
- Boiling point
- 519.3 · 519.3±50.0 °C(Predicted)
- Density
- 1.095 · 1.095±0.06 g/cm3(Predicted)
- pka
- 14.32 · 14.32±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…