Back to Search
2-Methoxyestradiol
CAS: 362-07-2 | C19H26O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
362-07-2
Molecular Formula:
C19H26O3
Molecular Mass:
302.41 g/mol
Names and Synonyms:
2-Methoxyestradiol
Estra-1,3,5(10)-triene-3,17-diol, 2-methoxy-, (17β)-
Estra-1,3,5(10)-triene-3,17β-diol, 2-methoxy-
Estradiol, 2-methoxy-
(17β)-2-Methoxyestra-1,3,5(10)-triene-3,17-diol
2-Methoxyestradiol
2-Methoxyestra-1,3,5(10)-triene-3,17β-diol
2-Hydroxyestradiol 2-methyl ether
NSC 659853
Panzem
2ME2
2-Methoxy-E2
Identifiers:
SMILES:
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChI:
InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
Key Properties
Melting Point
184-186 °C @ Solvent: Benzene
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.41 g/mol | CAS Common Chemistry |
| 302.41400000000004 g/mol | RDKit | |
| 302.18819469199997 g/mol | RDKit | |
| Canonical SMILES | OC=1C=C2C(=CC1OC)C3CCC4(C)C(O)CCC4C3CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CQOQDQWUFQDJMK-SSTWWWIQSA-N | CAS Common Chemistry |
| Melting Point | 184-186 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 2-Methoxyestradiol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 3.6178000000000026 | RDKit |
| Molar Refractivity | 85.28260000000004 | RDKit |
