4-[1′,2′,3′,4′,4’a,9’a-hexahydro-6′-hydroxyspiro(cyclohexane-1,9′-xanthene)-4’a-yl]resorcinol CAS#: 138446-23-8; ChemWhat Code: 1406630
Identification
| Product Name | 4-[1′,2′,3′,4′,4’a,9’a-hexahydro-6′-hydroxyspiro(cyclohexane-1,9′-xanthene)-4’a-yl]resorcinol |
| IUPAC Name | 4-(6-hydroxyspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1′-cyclohexane]-4a-yl)benzene-1,3-diol |
| Molecular Structure | ![Structure of 4-[1',2',3',4',4'a,9'a-hexahydro-6'-hydroxyspiro(cyclohexane-1,9'-xanthene)-4'a-yl]resorcinol CAS 138446-23-8](https://www.chemwhat.com/wp-content/uploads/2022/04/Structure-of-4-12344a9a-hexahydro-6-hydroxyspirocyclohexane-19-xanthene-4a-ylresorcinol-CAS-138446-23-8.png) |
| CAS Registry Number | 138446-23-8 |
| EINECS Number | 682-822-5 |
| MDL Number | MFCD00617907 |
| Beilstein Registry Number | No data available |
| Synonyms | 2,3-butano-2′,4′,7-trihydroxyflavan-4-spirocyclohexane; 4-[1′,2′,3′,4′,4’a,9’a-hexahydro-6′-hydroxyspiro(cyclohexane-1,9′-xanthene)-4’a-yl]resorcinol |
| Molecular Formula | C24H28O4 |
| Molecular Weight | 380.48 |
| InChI | InChI=1S/C24H28O4/c25-16-7-9-18(20(27)14-16)24-13-5-2-6-22(24)23(11-3-1-4-12-23)19-10-8-17(26)15-21(19)28-24/h7-10,14-15,22,25-27H,1-6,11-13H2 |
| InChI Key | OHUKSGHHFLUFPB-UHFFFAOYSA-N |
| Canonical SMILES | C1CCC2(CC1)C3CCCCC3(OC4=C2C=CC(=C4)O)C5=C(C=C(C=C5)O)O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2021/255512 | NOVEL SUBSTITUTED FLAVAN DERIVATIVES AND PROCESS FOR THE PREPARATION THEREOF | 2021 |
Physical Data
| Appearance | Off-white powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 233 – 234 | diethyl ether, hexane |
| 219 – 221 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 300 |
| 1H | dimethylsulfoxide-d6 | 300 |
| 4-[1′,2′,3′,4′,4’a,9’a-hexahydro-6′-hydroxyspiro(cyclohexane-1,9′-xanthene)-4’a-yl]resorcinol CAS#: 138446-23-8 NMR | ![HNMR of 4-[1',2',3',4',4'a,9'a-hexahydro-6'-hydroxyspiro(cyclohexane-1,9'-xanthene)-4'a-yl]resorcinol CAS 138446-23-8](https://www.chemwhat.com/wp-content/uploads/2022/04/HNMR-of-4-12344a9a-hexahydro-6-hydroxyspirocyclohexane-19-xanthene-4a-ylresorcinol-CAS-138446-23-8.png) |
| Description (Mass Spectrometry) |
| spectrum, electron impact (EI) |
Route of Synthesis (ROS)
![Route of Synthesis (ROS) of 4-[1',2',3',4',4'a,9'a-hexahydro-6'-hydroxyspiro(cyclohexane-1,9'-xanthene)-4'a-yl]resorcinol CAS# 138446-23-8](https://www.chemwhat.com/wp-content/uploads/2022/04/Route-of-Synthesis-ROS-of-4-12344a9a-hexahydro-6-hydroxyspirocyclohexane-19-xanthene-4a-ylresorcinol-CAS-138446-23-8.png)
| Conditions | Yield |
| With toluene-4-sulfonic acid In chloroform Heating; | 55% |
| With hydrogenchloride In diethyl ether; dichloromethane for 24h; Heating; | 1.182 g |
| With hydrogenchloride In water at 20℃; for 48h; | 9g |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Danger |
| GHS Hazard Statements | H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P273, P391, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | Under the room temperature and away from light |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 380.484 |
| logP | 6.013 |
| HBA | 0 |
| HBD | 3 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 69.92 |
| Rotatable Bond (RotB) | 1 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 4-[1′,2′,3′,4′,4’a,9’a-hexahydro-6′-hydroxyspiro(cyclohexane-1,9′-xanthene)-4’a-yl]resorcinol CAS#: 138446-23-8 as an OLED Intermediate. |
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