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Molecule
2-Methoxyestradiol
CAS: 362-07-2 · C19H26O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 362-07-2
- Molecular Formula
- C19H26O3
- Molecular Mass
- 302.41 g/mol
Identifiers
CAS Registry Number
362-07-2
SMILES
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChI Key
CQOQDQWUFQDJMK-SSTWWWIQSA-N
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
Names and Synonyms
- 2-Methoxyestradiol Systematic Name
- Estra-1,3,5(10)-triene-3,17-diol, 2-methoxy-, (17β)- Synonym
- Estra-1,3,5(10)-triene-3,17β-diol, 2-methoxy- Synonym
- Estradiol, 2-methoxy- Synonym
- (17β)-2-Methoxyestra-1,3,5(10)-triene-3,17-diol Synonym
- 2-Methoxyestradiol Synonym
- 2-Methoxyestra-1,3,5(10)-triene-3,17β-diol Synonym
- 2-Hydroxyestradiol 2-methyl ether Synonym
- NSC 659853 Synonym
- Panzem Synonym
- 2ME2 Synonym
- 2-Methoxy-E2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.41 g/mol | CAS Common Chemistry |
| 302.41400000000004 g/mol | RDKit | |
| 302.414 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 |
| 3.6178 | RDKit | |
| Molar Refractivity | 85.28260000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6842 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 302.18819469199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 302.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H26O3.
