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CAS No.: | 56377-67-4 |
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Name: | Tirotundin |
Molecular Structure: | |
Formula: | C19H28O6 |
Molecular Weight: | 352.422 |
Synonyms: | 2-Methylpropanoic acid (3αS,4R,6S,9R,10S,11αR)-dodecahydro-9-hydroxy-6,10-dimethyl-3-methylene-2-oxo-6,9-epoxycyclodeca[b]furan-4-yl ester; |
Density: | 1.2 g/cm3 |
Boiling Point: | 493.6 °C at 760 mmHg |
Flash Point: | 171.1 °C |
PSA: | 82.06000 |
LogP: | 2.33960 |
The Tirotundin, with the CAS registry number of 56377-67-4, is also known as 2-Methylpropanoic acid (3αS,4R,6S,9R,10S,11αR)-dodecahydro-9-hydroxy-6,10-dimethyl-3-methylene-2-oxo-6,9-epoxycyclodeca[b]furan-4-yl ester. This chemical's molecular formula is C19H28O6 and molecular weight is 352.422020. What's more, its systematic name is 9-Hydroxy-6,10-dimethyl-3-methylidene-2-oxododecahydro-6,9-epoxycyclodeca[β]furan-4-yl 2-methylpropanoate.
Physical properties about the Tirotundin are: (1)ACD/LogP: 1.86; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 71.06 Å2; (7)Index of Refraction: 1.527; (8)Molar Refractivity: 90.32 cm3; (9)Molar Volume: 293.4 cm3; (10)Surface Tension: 44.6 dyne/cm; (11)Density: 1.2 g/cm3; (12)Flash Point: 171.1 °C; (13)Enthalpy of Vaporization: 87.63 kJ/mol; (14)Boiling Point: 493.6 °C at 760 mmHg; (15)Vapour Pressure: 8.19E-12 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC3C1C(/C(=O)OC1CC(C2(O)OC(C)(CC2)C3)C)=C)C(C)C
(2) InChI: InChI=1/C19H28O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h10-11,13-15,22H,4,6-9H2,1-3,5H3
(3) InChIKey: VKWNXJLVNFOOOS-UHFFFAOYAD