3,4-Dihydro-5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-2H,6H-pyrano[3,2-b]xanthen-6-one supplier

Name
3-isomangostin
EINECS
CAS No. 19275-46-8
Article Data8
CAS DataBase
Density 1.257 g/cm³
Solubility
Melting Point 155-160oC
Formula C₂₄H₂₆O₆
Boiling Point 615.9 °C at 760 mmHg
Molecular Weight 410.46
Flash Point 212.3 °C
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Molecular Structure
Hazard Symbols
Synonyms 3-Isomangostin;5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthen-6-one;3,4-Dihydro-5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-2H,6H-pyrano[3,2-b]xanthen-6-one;
PSA 89.13000
LogP 4.97830

3,4-Dihydro-5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-2H,6H-pyrano[3,2-b]xanthen-6-one Specification

This chemical is called 3,4-Dihydro-5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-2H,6H-pyrano[3,2-b]xanthen-6-one, and its systematic name is 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthen-6-one. With the molecular formula of C₂₄H₂₆O₆, its molecular weight is 410.46. In addition, the CAS registry number of this chemical is 19275-46-8.

Other characteristics of the 3,4-Dihydro-5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-2H,6H-pyrano[3,2-b]xanthen-6-one can be summarised as followings: (1)ACD/LogP: 5.72; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.7; (4)ACD/LogD (pH 7.4): 4.84; (5)ACD/BCF (pH 5.5): 12472.33; (6)ACD/BCF (pH 7.4): 1736; (7)ACD/KOC (pH 5.5): 29308.77; (8)ACD/KOC (pH 7.4): 4079.44; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 63.22 Å²; (13)Index of Refraction: 1.604; (14)Molar Refractivity: 112.42 cm³; (15)Molar Volume: 326.5 cm³; (16)Polarizability: 44.56×10^-24cm³; (17)Surface Tension: 49.3 dyne/cm; (18)Density: 1.257 g/cm³; (19)Flash Point: 212.3 °C; (20)Enthalpy of Vaporization: 94.71 kJ/mol; (21)Boiling Point: 615.9 °C at 760 mmHg; (22)Vapour Pressure: 9.23E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1c4c(c(OC)c(O)cc4Oc3c1c(O)c2c(OC(CC2)(C)C)c3)C\C=C(/C)C
(2)InChI: InChI=1/C24H26O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,10-11,25-26H,7-9H2,1-5H3
(3)InChIKey: KJCDBAVVDILRMP-UHFFFAOYAI

Product Name

3-isomangostin

3,4-Dihydro-5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-2H,6H-pyrano[3,2-b]xanthen-6-one Specification

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