-
Name
toddalolactone
- EINECS
- CAS No. 483-90-9
- Density 1.269g/cm3
- Solubility
- Melting Point
- Formula C16H20O6
- Boiling Point 530°Cat760mmHg
- Molecular Weight 308.331
- Flash Point 195.5°C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 2H-1-Benzopyran-2-one, 6-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxy-;Toddalolactone;6-[(2R)-2,3-dihydroxy-3-methyl-butyl]-5,7-dimethoxy-chromen-2-one;2H-1-Benzopyran-2-one,6-[(2R)-2,3- dihydroxy-3-methylbutyl]-5,7-dimethoxy-;
- PSA 89.13000
- LogP 1.48450
Toddaline Specification
The Toddaline with cas registry number of 483-90-9, has the systematic name of 6-[(2R)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxy-2H-chromen-2-one. Its IUPAC name is the same one. Besides this, it is also named 2H-1-benzopyran-2-one, 6-[(2R)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxy-.
Physical properties about this chemical are: (1)ACD/LogP: 0.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.89; (4)ACD/LogD (pH 7.4): 0.89; (5)ACD/BCF (pH 5.5): 2.77; (6)ACD/BCF (pH 7.4): 2.77; (7)ACD/KOC (pH 5.5): 72.22; (8)ACD/KOC (pH 7.4): 72.22; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 63.22 Å2; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 79.56 cm3; (15)Molar Volume: 242.8 cm3; (16)Polarizability: 31.54×10-24cm3; (17)Surface Tension: 51.2 dyne/cm; (18)Enthalpy of Vaporization: 84.76 kJ/mol; (19)Vapour Pressure: 4.61E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C/1Oc2cc(OC)c(c(OC)c2\C=C\1)C[C@@H](O)C(O)(C)C;
(2)InChI: InChI=1/C16H20O6/c1-16(2,19)13(17)7-10-11(20-3)8-12-9(15(10)21-4)5-6-14(18)22-12/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m1/s1;
(3)InChIKey: GLWPLQBQHWYKRK-CYBMUJFWBL;
(4)Std. InChI: InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-11(20-3)8-12-9(15(10)21-4)5-6-14(18)22-12/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m1/s1;
(5)Std. InChIKey: GLWPLQBQHWYKRK-CYBMUJFWSA-N
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