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145414-76-2

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Basic Information
CAS No.: 145414-76-2
Name: 6',7'-DIHYDROXYBERGAMOTTIN
Article Data: 4
Molecular Structure:
Molecular Structure of 145414-76-2 (6',7'-DIHYDROXYBERGAMOTTIN)
Formula: C21H24O6
Molecular Weight: 372.418
Synonyms: 7H-Furo[3,2-g][1]benzopyran-7-one,4-[(6,7-dihydroxy-3,7-dimethyl-2-octenyl)oxy]-, (E)-;7H-Furo[3,2-g][1]benzopyran-7-one,4-[[(2E)-6,7-dihydroxy-3,7-dimethyl-2-octenyl]oxy]- (9CI);6',7'-Dihydroxybergamottin;Dihydroxybergamottin;
Density: 1.26 g/cm3
Melting Point: 112-113 °C
Boiling Point: 578.2 °C at 760 mmHg
Flash Point: 303.5 °C
PSA: 93.04000
LogP: 5.02190
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Specification

The CAS register number of 6',7'-Dihydroxybergamottin is 145414-76-2. It also can be called as 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((6,7-dihydroxy-3,7-dimethyl-2-octenyl)oxy)- and the systematic name about this chemical is 4-{[(2E)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one. The molecular formula about this chemical is C21H24O6 and the molecular weight is 370.4. It belongs to the following product categories, such as Heterocycles; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals; Drug and Xenobiotic Metabolism; Multi-Drug Resistance and Drug Metabolism; Substrates, Inducers, Inhibitors and so on.

Physical properties about 6',7'-Dihydroxybergamottin are: (1)ACD/LogP: 2.67; (2)ACD/LogD (pH 5.5): 2.67; (3)ACD/LogD (pH 7.4): 2.67; (4)ACD/BCF (pH 5.5): 63.08; (5)ACD/BCF (pH 7.4): 63.08; (6)ACD/KOC (pH 5.5): 676.02; (7)ACD/KOC (pH 7.4): 676.02; (8)#H bond acceptors: 6; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 9; (11)Polar Surface Area: 67.13Å2; (12)Index of Refraction: 1.6; (13)Molar Refractivity: 101.17 cm3; (14)Molar Volume: 295.4 cm3; (15)Polarizability: 40.11x10-24cm3; (16)Surface Tension: 53 dyne/cm; (17)Enthalpy of Vaporization: 91.04 kJ/mol; (18)Boiling Point: 578.2 °C at 760 mmHg; (19)Vapour Pressure: 3.27E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1Oc3c(/C=C/1)c(OC\C=C(/C)CCC(O)C(O)(C)C)c2ccoc2c3
(2)InChI: InChI=1/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8+
(3)InChIKey: IXZUPBUEKFXTSD-MDWZMJQEBJ
(4)Std. InChI: InChI=1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8+
(5)Std. InChIKey: IXZUPBUEKFXTSD-MDWZMJQESA-N