Isohexestrol
Basic information
- CAS
5776-72-7- Standard SMILES
CC[C@@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1- InChIKey
PBBGSZCBWVPOOL-ROUUACIJSA-N- Molecular formula
- C18H22O2
- Average molar mass
- 270.4 g/mol
- Monoisotopic mass
- 270.16197994
Names & identifiers
- Preferred name
- Isohexestrol
- IUPAC
- 4-[(3R,4R)-4-(4-hydroxyphenyl)hexan-3-yl]phenol
- English name
- hexestrol
- Molecular formula
- C18H22O2
- Molecular weight
- 270.37
Names & synonyms
IsohexestrolDL-Hexestrol5776-72-7Sinestrol4-[(3R,4R)-4-(4-hydroxyphenyl)hexan-3-yl]phenolO4EC35PE92NSC-35752DL-Dea(+-)-HexoestrolUNII-O4EC35PE92Phenol,4'-(1,2-diethylethylene)di-(+-)-Hexestrol
Show more names
HEXESTROLPhenol, 4,4'-[(1R,2R)-1,2-diethyl-1,2-ethanediyl]bis-, rel-Phenol, 4,4'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,R*)-(+-)-Phenol, 4,4'-(1,2-diethyl-1,2-ethylenediyl)bis-, (R*,R*)-(+-)- (9ci)
NSC 35752(.+-.)-Hexestrol(+-)-4,4'-(1,2-Diethylethylene)diphenolPhenol, (+-)-4,4'-(1,2-diethylethylene)di-Phenol, 4,4'-(1,2-diethylethylene)di-, (+-)-CHEMBL1795406DTXSID501201246NSC35752
Database identifiers
- CAS
5776-72-7- PubChem CID
- 234907
- DTXSID
DTXSID501201246- ChEMBL
CHEMBL1795406- UNII
- O4EC35PE92
- Nikkaji
- J1.976.750G
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 235
Physicochemical properties
- Melting point
- 186.5 °C · 186.5°C
- Boiling point
- 373.48 °C · 373.48°C (rough estimate)
- Density
- 1.031 · 1.0310 (rough estimate)
- refractive index
- 1.551 · 1.5510 (estimate)
- storage temp.
- Refrigerator
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 9.796 · 9.796±0.26(predicted)
- color
- Off-White
- FDA UNII
- 4 EC35PE92 · O4EC35PE92
Chemistry & industry
Applications
UsesHexestrol is used for the same indications as estrone. It is also used for prostate cancer or its hypertrophy in men.
UsesMedicine (estrogenic hormone).
Additional notes
DefinitionA nonsteroid, synthetic estrogen.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…