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Molecule
Equol
CAS: 531-95-3 · C15H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 531-95-3
- Molecular Formula
- C15H14O3
- Molecular Mass
- 242.27 g/mol
Identifiers
CAS Registry Number
531-95-3
SMILES
Oc1ccc([C@H]2COc3cc(O)ccc3C2)cc1
InChI Key
ADFCQWZHKCXPAJ-GFCCVEGCSA-N
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
Names and Synonyms
- Equol Synonym
- 2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-, (3S)- Synonym
- 4′,7-Isoflavandiol Synonym
- 2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(4-hydroxyphenyl)-, (S)- Synonym
- (3S)-3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol Synonym
- 4′,7-Dihydroxyisoflavan Synonym
- Equol Synonym
- (S)-(-)-4′,7-Isoflavandiol Synonym
- Equol, (-)- Synonym
- (-)-Equol Synonym
- (-)-(S)-Equol Synonym
- (S)-Equol Synonym
- (3S)-Equol Synonym
- SE 5OH Synonym
- S-equol Synonym
- AUS 131 Synonym
- (S)-(-)-Equol Synonym
- (3S)-3-(4-Hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol Synonym
- (S)-3-(4-Hydroxyphenyl)chroman-7-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.27 g/mol | CAS Common Chemistry |
| 242.274 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 |
| 2.8165 | RDKit | |
| Molar Refractivity | 68.15360000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 242.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
External Resources
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MW = 242.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O3.
