4-[1′,2′,3′,4′,4’a,9’a-hexahydro-6′-hydroxyspiro(cyclohexane-1,9′-xanthene)-4’a-yl]resorcinol CAS#: 138446-23-8; 凯望编码 (ChemWhat Code): 1406630

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名4-[1′,2′,3′,4′,4’a,9’a-hexahydro-6′-hydroxyspiro(cyclohexane-1,9′-xanthene)-4’a-yl]resorcinol
IUPAC Name4-(6-hydroxyspiro[2,3,4,9a-tetrahydro-1H-xanthene-9,1′-cyclohexane]-4a-yl)benzene-1,3-diol
分子结构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
CAS编号 138446-23-8
EINECS Number682-822-5
MDL NumberMFCD00617907
Beilstein Registry NumberNo data available
别名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
分子式C24H28O4
分子量380.48
InChIInChI=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 KeyOHUKSGHHFLUFPB-UHFFFAOYSA-N
Canonical SMILESC1CCC2(CC1)C3CCCCC3(OC4=C2C=CC(=C4)O)C5=C(C=C(C=C5)O)O
Patent Information
Patent IDTitlePublication Date
WO2021/255512NOVEL SUBSTITUTED FLAVAN DERIVATIVES AND PROCESS FOR THE PREPARATION THEREOF2021

Physical Data

AppearanceOff-white powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C Solvent (Melting Point)
233 – 234diethyl ether, hexane
219 – 221

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hdimethylsulfoxide-d6300
1Hdimethylsulfoxide-d6300
4-[1′,2′,3′,4′,4’a,9’a-hexahydro-6′-hydroxyspiro(cyclohexane-1,9′-xanthene)-4’a-yl]resorcinol CAS#: 138446-23-8 NMRHNMR 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
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
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
ConditionsYield
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)environment
SignalDanger
GHS Hazard StatementsH400 (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 CodesP273, P391, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationUnder the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
分子量380.484
logP6.013
HBA0
HBD3
Matching Lipinski Rules3
Veber rules component
Polar Surface Area (PSA)69.92
Rotatable Bond (RotB)1
Matching Veber Rules2
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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