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Estra-5(10),9(11)-Diene-3,17-Dione, Cyclic 3-(1,2-Ethanediyl Acetal)
CAS: 5571-36-8 | C20H26O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5571-36-8
Molecular Formula:
C20H26O3
Molecular Mass:
314.43 g/mol
Names and Synonyms:
Estra-5(10),9(11)-Diene-3,17-Dione, Cyclic 3-(1,2-Ethanediyl Acetal)
Estra-5(10),9(11)-diene-3,17-dione, cyclic 3-(1,2-ethanediyl acetal)
Estra-5(10),9(11)-diene-3,17-dione, cyclic 3-(ethylene acetal)
Spiro[3H-cyclopenta[a]phenanthrene-3,2′-[1,3]dioxolane], estra-5(10),9(11)-diene-3,17-dione deriv.
3,3-(Ethylenedioxy)estra-5(10),9(11)-dien-17-one
Ethylene deltenone
Identifiers:
SMILES:
C[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CCC2=O)CC1(CC4)OCCO1
InChI:
InChI=1S/C20H26O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-17H,2-5,7-12H2,1H3/t16-,17+,19+/m1/s1
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 | 314.43 g/mol | CAS Common Chemistry |
| 314.42500000000007 g/mol | RDKit | |
| 314.18819469199997 g/mol | RDKit | |
| Canonical SMILES | O=C1CCC2C3C(=CCC12C)C4=C(CC3)CC5(OCCO5)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H26O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-17H,2-5,7-12H2,1H3/t16-,17+,19+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XUOQKQRMICQUQC-AOIWGVFYSA-N | CAS Common Chemistry |
| Name | Estra-5(10),9(11)-diene-3,17-dione, cyclic 3-(1,2-ethanediyl acetal) | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.935500000000003 | RDKit |
| Molar Refractivity | 86.77400000000006 | RDKit |
