Back to Search
Estrone
CAS: 53-16-7 | C18H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 53-16-7
- Molecular Formula
- C18H22O2
- Molecular Mass
- 270.37 g/mol
Identifiers
CAS Registry Number
53-16-7
SMILES
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChI Key
DNXHEGUUPJUMQT-CBZIJGRNSA-N
InChI
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
Names and Synonyms
- Estrone Synonym
- Estra-1,3,5(10)-trien-17-one, 3-hydroxy- Synonym
- Estrone Synonym
- 3-Hydroxyestra-1,3,5(10)-trien-17-one Synonym
- Aquacrine Synonym
- Crinovaryl Synonym
- Cristallovar Synonym
- Crystogen Synonym
- Destrone Synonym
- Disynformon Synonym
- Endofolliculina Synonym
- 1,3,5(10)-Estratrien-3-ol-17-one Synonym
- Estrugenone Synonym
- Estrusol Synonym
- Femestrone injection Synonym
- Femidyn Synonym
- Folikrin Synonym
- Folipex Synonym
- Folisan Synonym
- Follestrine Synonym
- Follicular hormone Synonym
- Folliculin Synonym
- Follicunodis Synonym
- Follidrin Synonym
- Glandubolin Synonym
- Hiestrone Synonym
- Hormofollin Synonym
- Hormovarine Synonym
- 3-Hydroxy-17-keto-estra-1,3,5-triene Synonym
- Kestrone Synonym
- Ketodestrin Synonym
- Ketohydroxyestrin Synonym
- Kolpon Synonym
- Menagen Synonym
- Menformon Synonym
- Oestrin Synonym
- Oestroform Synonym
- Oestrone Synonym
- Oestroperos Synonym
- Ovifollin Synonym
- Perlatan Synonym
- Solliculin Synonym
- Theelin Synonym
- Thelykinin Synonym
- Thynestron Synonym
- Wynestron Synonym
- Unden Synonym
- 3-Hydroxyoestra-1,3,5(10)-trien-17-one Synonym
- 3-Hydroxyestra-1,3,5(10)-triene-17-one Synonym
- Estrovarin Synonym
- Estron Synonym
- Tokokin Synonym
- Follestrol Synonym
- Δ1,3,5(10)-Estratrien-3-ol-17-one Synonym
- (+)-Estrone Synonym
- Femestrone Inj. Synonym
- Thelestrin Synonym
- Fermidyn Synonym
- NSC 9699 Synonym
- Folliculin (steroid) Synonym
- WAY 164397 Synonym
- Folliculinum Synonym
- (8R,9S,13S,14S)-3-Hydroxy-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.37 g/mol | CAS Common Chemistry |
| 270.37199999999996 g/mol | RDKit | |
| 270.372 g/mol | RDKit | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.236 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Estrone | CAS Common Chemistry |
| Boiling Point | 154 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C | CAS Common Chemistry |
| InChI | InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DNXHEGUUPJUMQT-CBZIJGRNSA-N | CAS Common Chemistry |
| Melting Point | 260.2 °C | CAS Common Chemistry |
| Name | Estrone | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.817400000000002 | RDKit |
| 3.8174 | RDKit | |
| Molar Refractivity | 77.73080000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6111 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 270.161979944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Related
Related molecules
Other compounds with formula C18H22O2.
