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Equol
CAS: 531-95-3 | C15H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
531-95-3
Molecular Formula:
C15H14O3
Molecular Mass:
242.27 g/mol
Names and Synonyms:
Equol
2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-, (3S)-
4′,7-Isoflavandiol
2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-, (S)-
(3S)-3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol
4′,7-Dihydroxyisoflavan
Equol
(S)-(-)-4′,7-Isoflavandiol
Equol, (-)-
(-)-Equol
(-)-(S)-Equol
(S)-Equol
(3S)-Equol
SE 5OH
S-equol
AUS 131
(S)-(-)-Equol
(3S)-3-(4-Hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
(S)-3-(4-Hydroxyphenyl)chroman-7-ol
Identifiers:
SMILES:
Oc1ccc([C@H]2COc3cc(O)ccc3C2)cc1
InChI:
InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1
Key Properties
Melting Point
189.5 °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 | 242.27 g/mol | CAS Common Chemistry |
| 242.274 g/mol | RDKit | |
| 242.094294308 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Equol | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)C2COC3=CC(O)=CC=C3C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ADFCQWZHKCXPAJ-GFCCVEGCSA-N | CAS Common Chemistry |
| Melting Point | 189.5 °C | CAS Common Chemistry |
| Name | Equol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 2.8165000000000004 | RDKit |
| Molar Refractivity | 68.15360000000004 | RDKit |
