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Name |
3,3',4',5,5',7-Hexahydroxyflavylium |
EINECS | N/A |
CAS No. | 13270-61-6 | Density | 1.3469 (rough estimate) |
PSA | 134.52000 | LogP | 2.61450 |
Solubility | N/A | Melting Point |
N/A |
Formula | C15H11O7 | Boiling Point | 364.18°C (rough estimate) |
Molecular Weight | 303.248 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
C017185 |
Article Data | 6 |
This chemical is called 3,3',4',5,5',7-Hexahydroxyflavylium, and its IUPAC name is 2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol. With the molecular formula of C15H11O7, its molecular weight is 303.26. The CAS registry number of this chemical is 13270-61-6, and its classification codes are Mutation data; Natural Product.
Other characteristics of the 3,3',4',5,5',7-Hexahydroxyflavylium can be summarised as followings: (1)#H bond acceptors: 7; (2)#H bond donors: 6; (3)#Freely Rotating Bonds: 7; (4)Polar Surface Area: 68.52 Å2; (5)Rotatable Bond Count: 1; (6)Tautomer Count: 618; (7)Exact Mass: 303.050478; (8)MonoIsotopic Mass: 303.050478; (9)Topological Polar Surface Area: 122; (10)Heavy Atom Count: 22; (11)Formal Charge: 1; (12)Complexity: 380; (13)Isotope Atom Count: 0; (14)Defined Atom StereoCenter Count: 0; (15)Undefined Atom StereoCenter Count: 0; (16)Defined Bond StereoCenter Count: 0; (17)Undefined Bond StereoCenter Count: 0; (18)Covalently-Bonded Unit Count: 1; (19)Feature 3D Donor Count: 6; (20)Feature 3D Ring Count: 3.
You can still convert the following datas into molecular structure:
1.SMILES: Oc1cc(cc(O)c1O)c3[o+]c2cc(O)cc(O)c2cc3O
2.InChI: InChI=1/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1
3.InChIKey: JKHRCGUTYDNCLE-IKLDFBCSAG