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Luteolinidin
CAS: 1154-78-5 | C15H11ClO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1154-78-5
Molecular Formula:
C15H11ClO5
Molecular Mass:
306.70 g/mol
Names and Synonyms:
Luteolinidin
1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, chloride (1:1)
Luteolinidin
Flavylium, 3′,4′,5,7-tetrahydroxy-, chloride
1-Benzopyrylium, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, chloride
3′,4′,5,7-Tetrahydroxyflavylium chloride
Luteolinidol chloride
2-(3,4-Dihydroxyphenyl)-1-benzopyrylium-5,7-diol chloride
Identifiers:
SMILES:
Cl.[O-]c1cc(-c2ccc3c(O)cc(O)cc3[o+]2)ccc1O
InChI:
InChI=1S/C15H10O5.ClH/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8;/h1-7H,(H3-,16,17,18,19);1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.70 g/mol | CAS Common Chemistry |
| 306.701 g/mol | RDKit | |
| 306.029501132 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Luteolinidin | CAS Common Chemistry |
| Canonical SMILES | [Cl-].OC1=CC(O)=C2C=CC(=[O+]C2=C1)C=3C=CC(O)=C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O5.ClH/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8;/h1-7H,(H3-,16,17,18,19);1H | CAS Common Chemistry |
| InChI Key | InChIKey=MMAGHFOHXGFQRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Luteolinidin | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 95.05 Ų | RDKit |
| LogP | 2.9931000000000005 | RDKit |
| Molar Refractivity | 77.7454 | RDKit |
