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| CAS No.: | 78478-28-1 |
|---|---|
| Name: | PRAERUPTORIN E |
| Molecular Structure: | |
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| Formula: | C24H28O7 |
| Molecular Weight: | 428.482 |
| Synonyms: | 2-Butenoicacid, 2-methyl-,9,10-dihydro-8,8-dimethyl-10-(3-methyl-1-oxobutoxy)-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-ylester, [9S-[9a(Z),10a]]-;Praeruptorin E;3'-Angeloyl-4'-isovalerylkhellactone; |
| Density: | 1.22 g/cm3 |
| Boiling Point: | 516.5 °C at 760 mmHg |
| Flash Point: | 221.4 °C |
| PSA: | 92.04000 |
| LogP: | 4.47240 |
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Specification
The CAS register number of Praeruptorin E is 78478-28-1. It also can be called as 3'-Angeloyl-4'-isovalerylkhellactone and the IUPAC name about this chemical is (9S,10S)-8,8-dimethyl-10-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate. The molecular formula about this chemical is C24H28O7 and the molecular weight is 428.47.
Physical properties about Praeruptorin E are: (1)ACD/LogP: 5.59; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.59; (4)ACD/LogD (pH 7.4): 5.59; (5)ACD/BCF (pH 5.5): 10461.05; (6)ACD/BCF (pH 7.4): 10461.05; (7)ACD/KOC (pH 5.5): 26230.15; (8)ACD/KOC (pH 7.4): 26230.15; (9)#H bond acceptors: 7; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 88.13Å2; (12)Index of Refraction: 1.56; (13)Molar Refractivity: 112.84 cm3; (14)Molar Volume: 348.7 cm3; (15)Polarizability: 44.73x10-24cm3; (16)Surface Tension: 48.2 dyne/cm; (17)Enthalpy of Vaporization: 78.86 kJ/mol; (18)Boiling Point: 516.5 °C at 760 mmHg; (19)Vapour Pressure: 8.92E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C\3Oc2c1c(OC([C@@H](OC(=O)\C(=C/C)C)[C@H]1OC(=O)CC(C)C)(C)C)ccc2/C=C/3
(2)InChI: InChI=1/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7-/t21-,22-/m0/s1
(3)InChIKey: UFUVJROSOIXJGR-WLISBCLRBN
(4)Std. InChI: InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7-/t21-,22-/m0/s1
(5)Std. InChIKey: UFUVJROSOIXJGR-WLISBCLRSA-N