CAS No.83382-71-2,Praeruptorin C Suppliers

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Basic Information

Molecular Structure:
CAS No.:	83382-71-2
Name:	Praeruptorin C

Formula:	C₂₄H₂₈O₇
Molecular Weight:	428.47
Synonyms:	(+)-Praeruptorin E;(9R,10R)-8,8-dimethyl-10-[(3-methylbutanoyl)oxy]-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9-yl (2Z)-2-methylbut-2-enoate;
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 Praeruptorin C, with the CAS registry number 83382-71-2, is also known as (+)-Praeruptorin E. This chemical's molecular formula is C₂₄H₂₈O₇ and molecular weight is 428.47. What's more, its systematic name is (9R,10R)-8,8-dimethyl-10-[(3-methylbutanoyl)oxy]-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9-yl (2Z)-2-methylbut-2-enoate.

Physical properties of Praeruptorin C 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)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 88.13 Å²; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 112.84 cm³; (15)Molar Volume: 348.7 cm³; (16)Polarizability: 44.73×10^-24 cm³; (17)Surface Tension: 48.2 dyne/cm; (18)Density: 1.22 g/cm³; (19)Flash Point: 221.4 °C; (20)Enthalpy of Vaporization: 78.86 kJ/mol; (21)Boiling Point: 516.5 °C at 760 mmHg; (22)Vapour Pressure: 8.92E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical 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-/m1/s1
(3)InChIKey: UFUVJROSOIXJGR-IULGZIFLBT