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CAS No.: | 41137-88-6 |
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Name: | Cnidiadin |
Molecular Structure: | |
Formula: | C18H20O5 |
Molecular Weight: | 316.3484 |
Synonyms: | Propanoic acid,2-methyl-,1-(8,9-dihydro-2- oxo-2H-furo[2,3-h]-1-benzopyran-8-yl)-1- methylethyl ester,(S)-; |
Density: | 1.231 g/cm3 |
Boiling Point: | 453.6 °C at 760 mmHg |
Flash Point: | 200.1 °C |
PSA: | 0.00000 |
LogP: | 0.00000 |
The Cnidiadin, with the CAS registry number 41137-88-6, is also known as Propanoic acid,2-methyl-,1-(8,9-dihydro-2- oxo-2H-furo[2,3-h]-1-benzopyran-8-yl)-1- methylethyl ester,(S)-. This chemical's molecular formula is C18H20O5 and molecular weight is 316.3484. What's more, its systematic name is called 1-Methyl-1-(2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-8-yl)ethyl 2-methylpropanoate.
Physical properties about Cnidiadin are: (1)ACD/LogP: 3.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.14; (4)ACD/LogD (pH 7.4): 3.14; (5)ACD/BCF (pH 5.5): 142.91; (6)ACD/BCF (pH 7.4): 142.9; (7)ACD/KOC (pH 5.5): 1213.95; (8)ACD/KOC (pH 7.4): 1213.95; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 61.83 Å2; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 82.76 cm3; (15)Molar Volume: 256.8 cm3; (16)Surface Tension: 46.6 dyne/cm; (17)Density: 1.231 g/cm3; (18)Flash Point: 200.1 °C; (19)Enthalpy of Vaporization: 71.3 kJ/mol; (20)Boiling Point: 453.6 °C at 760 mmHg; (21)Vapour Pressure: 2.04E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C\2Oc3c1c(OC(C1)C(OC(=O)C(C)C)(C)C)ccc3/C=C/2
(2) InChI: InChI=1/C18H20O5/c1-10(2)17(20)23-18(3,4)14-9-12-13(21-14)7-5-11-6-8-15(19)22-16(11)12/h5-8,10,14H,9H2,1-4H3
(3) InChIKey: JBQHVGSHZLWWDC-UHFFFAOYAX