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| CAS No.: | 751-03-1 |
|---|---|
| Name: | OBACUNON |
| Molecular Structure: | |
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| Formula: | C26H30O7 |
| Molecular Weight: | 454.52 |
| Synonyms: | Obacunoicacid, e-lactone;Obacunone (6CI,7CI);Oxireno[4,4a]-2-benzopyrano[6,5-g][2]benzoxepin-3,5,9(3aaH,4bH,6H)-trione, 1a-(3-furyl)-1,6aa,7,11a,11ba,12,13,13a-octahydro-4bb,7,7,11ab,13aa-pentamethyl- (8CI);14,15:21,23-Diepoxy-4,4,8-trimethyl-A,D-dihomo-24-nor-4,17-dioxachola-1,20,22-triene-3,7,16-trione;Obacunoic acid 3,4-lactone;Tricoccin S3;[1S-(1a,3aa,4aS*,4bb,6aa,11ab,11ba,13aa)]-1-(3-Furanyl)-1,6a,7,11a,11b,12,13,13a-octahydro-4b,7,7,11a,13a-pentamethyloxireno[4,4a]-2-benzopyrano[6,5-g][2]benzoxepin-3,5,9(3aH,4bH,6H)-trione; |
| Density: | 1.322 g/cm3 |
| Melting Point: | 229～230℃ |
| Boiling Point: | 626.2 °C at 760 mmHg |
| Flash Point: | 332.514 °C |
| Appearance: | White powder |
| Safety: | 24/25 |
| PSA: | 95.34000 |
| LogP: | 3.92460 |
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Specification
The Obacunone, with the CAS registry number 751-03-1, is also known as Oxireno[4',5']pyrano[4',3':5,6]naphth[2,1-c]oxepin-3,10,12(1H,5aH,10aH)-trione, 8-(3-furanyl)-5b,6,7,7a,8,11b,13,13a-octahydro-1,1,5a,7a,11b-pentamethyl-, (5aR,5bR,7aS,8R,10aS,11aR,11bR,13aR)-. It belongs to the product category of Limonoids (Citrus, Bitter Compounds). This chemical's molecular formula is C26H30O7 and molecular weight is 454.52. What's more, its systematic name is called (5aR,5bR,7aS,8R,10aS,11aR,11bR,13aR)-8-(3-Furyl)-1,1,5a,7a,11b-pentamethyl-5b,6,7,7a,8,11b,13,13a-octahydrooxireno[4,4a]isochromeno[6,5-g][2]benzoxepine-3,10,12(1H,5aH,10aH)-trione.
Physical properties about Obacunone are: (1)ACD/LogP: 2.125; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 2.13; (5)ACD/BCF (pH 5.5): 24.28; (6)ACD/BCF (pH 7.4): 24.28; (7)ACD/KOC (pH 5.5): 341.30; (8)ACD/KOC (pH 7.4): 341.30; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 95.34 Å2; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 116.332 cm3; (15)Molar Volume: 343.808 cm3; (16)Polarizability: 46.118×10-24cm3; (17)Surface Tension: 53.62 dyne/cm; (18)Density: 1.322 g/cm3; (19)Flash Point: 332.514 °C; (20)Enthalpy of Vaporization: 92.696 kJ/mol; (21)Boiling Point: 626.2 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C4[C@]5([C@]26O[C@@H]6C(=O)O[C@@H](c1ccoc1)[C@@]2(CC[C@@H]5[C@]3(/C=C\C(=O)OC([C@@H]3C4)(C)C)C)C)C
(2) InChI: InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1
(3) InChIKey: MAYJEFRPIKEYBL-OASIGRBWSA-N