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19275-44-6

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Basic Information
CAS No.: 19275-44-6
Name: 1-Isomangostin
Article Data: 6
Molecular Structure:
Molecular Structure of 19275-44-6 (1-Isomangostin)
Formula: C24H26O6
Molecular Weight: 410.47
Synonyms: 2H,12H-Pyrano[2,3-a]xanthen-12-one,3,4-dihydro-5,9-dihydroxy-10-methoxy-2,2-dimethyl-11-(3-methyl-2-butenyl)-(8CI,9CI);1-Isomangostin;
Density: 1.257g/cm3
Melting Point: 155-156 °C
Boiling Point: 613.9 °C at 760 mmHg
Flash Point: 211.5 °C
PSA: 89.13000
LogP: 4.97830
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Specification

The 1-Isomangostin with the CAS number 19275-44-6 is also called 2H,12H-Pyrano[2,3-a]xanthen-12-one,3,4-dihydro-5,9-dihydroxy-10-methoxy-2,2-dimethyl-11-(3-methyl-2-buten-1-yl)-. The IUPAC name is 5,9-dihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthen-12-one. Its molecular formula is C24H26O6.

The properties of the chemical are: (1)ACD/LogP: 5.90; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.89; (4)ACD/LogD (pH 7.4): 5.27; (5)ACD/BCF (pH 5.5): 17416.85; (6)ACD/BCF (pH 7.4): 4227.43; (7)ACD/KOC (pH 5.5): 37460.34; (8)ACD/KOC (pH 7.4): 9092.39; (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)Enthalpy of Vaporization: 94.44 kJ/mol; (19)Vapour Pressure: 1.16×10-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1c4c(Oc2cc(O)c(OC)c(c12)C\C=C(/C)C)cc(O)c3c4OC(CC3)(C)C
(2)InChI: InChI=1/C24H26O6/c1-12(2)6-7-14-19-17(11-16(26)22(14)28-5)29-18-10-15(25)13-8-9-24(3,4)30-23(13)20(18)21(19)27/h6,10-11,25-26H,7-9H2,1-5H3
(3)InChIKey: JUHXHWKPHWGZKL-UHFFFAOYAZ