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(+)-Estrone 3-Methyl Ether
CAS: 1624-62-0 | C19H24O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1624-62-0
Molecular Formula:
C19H24O2
Molecular Mass:
284.40 g/mol
Names and Synonyms:
(+)-Estrone 3-Methyl Ether
Estra-1,3,5(10)-trien-17-one, 3-methoxy-
3-Methoxyestra-1,3,5(10)-trien-17-one
Estrone 3-methyl ether
Estrone methyl ether
3-Methoxyestra-1,3,5-trien-17-one
3-Methoxyoestra-1,3,5(10)-trien-17-one
Oestrone methyl ether
3-Methoxyestrone
3-O-Methylestrone
Estrone O-methyl ether
(+)-Estrone 3-methyl ether
3-Methoxyestra-1,3,5(10)triene-17-one
NSC 88911
(+)-Estrone methyl ether
Mestrone
(8R,9S,13S,14S)-3-Methoxy-13-methyl-6,7,8,9,11,12,13,14,15,16-decahydro-17H-cyclopenta[a]phenanthren-17-one
Identifiers:
SMILES:
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChI:
InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1
Key Properties
Melting Point
164-165 °C
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 | 284.40 g/mol | CAS Common Chemistry |
| 284.399 g/mol | RDKit | |
| 284.177630008 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC2C3CCC4=CC(OC)=CC=C4C3CCC12C | CAS Common Chemistry |
| InChI | InChI=1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BCWWDWHFBMPLFQ-VXNCWWDNSA-N | CAS Common Chemistry |
| Melting Point | 164-165 °C | CAS Common Chemistry |
| Name | (+)-Estrone 3-methyl ether | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.120400000000004 | RDKit |
| Molar Refractivity | 82.61800000000005 | RDKit |
