Basic information
- CAS
130377-59-2- Standard SMILES
CC(C)(Oc1ccccc1)[C@H](O)/C=C/[C@H]1[C@@H]2CCC(CCCCC(=O)O)=C[C@@H]2C[C@@H]1O- InChIKey
APARNMGVZWWLMV-ZEYCUZRTSA-N- Molecular formula
- C26H36O5
- Average molar mass
- 428.6 g/mol
- Monoisotopic mass
- 428.25627424
Overview
structure given in first source
Names & identifiers
- Preferred name
- Homoisocarbacyclin
- IUPAC
- 5-[(1S,2S,3aR,7aR)-2-hydroxy-1-[(E,3R)-3-hydroxy-4-methyl-4-phenoxypent-1-enyl]-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]pentanoic acid
- English name
- homoisocarbacyclin
- Molecular formula
- C26H36O5
- Molecular weight
- 428.56
Names & synonyms
Homoisocarbacyclin130377-59-2RefChem:1467401H-Indene-5-pentanoic acid, 2,3,3a,6,7,7a-hexahydro-2-hydroxy-1-(3-hydroxy-4-methyl-4-phenoxy-1-pentenyl)-, (1S-(1alpha(1E,3S*),2beta,3aalpha,7aalpha))-1H-Indene-5-pentanoic acid, 2,3,3a,6,7,7a-hexahydro-2-hydroxy-1-(3-hydroxy-4-methyl-4-phenoxy-1-pentenyl)-, [1S-[1α(1E,3S*),2β,3aα,7aα]]- (9CI)
Database identifiers
- CAS
130377-59-2- PubChem CID
- 6439293
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 10
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 646
Physicochemical properties
- Boiling point
- 600.125 · 600.125±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.183 · 1.183±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.763 · 4.763±0.10(predicted)
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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