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Neodiosmin
CAS: 38665-01-9 | C28H32O15
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38665-01-9
Molecular Formula:
C28H32O15
Molecular Mass:
608.55 g/mol
Names and Synonyms:
Neodiosmin
4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-
7-[[2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
Neodiosmin
Diosmetin-7-neohesperidoside
4′,5-Dihydroxylflavanone-7-O-α-L-rhamnosyl (1→2)-β-D-glucopyranoside
Identifiers:
SMILES:
COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1O
InChI:
InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
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 | 608.55 g/mol | CAS Common Chemistry |
| 608.5490000000002 g/mol | RDKit | |
| 608.1741203239999 g/mol | RDKit | |
| 608.549 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(OC)=C(O)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C28H32O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-8,10,19,21-31,33-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VCCNKWWXYVWTLT-CYZBKYQRSA-N | CAS Common Chemistry |
| Name | Neodiosmin | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| 2 | chempirical lib | |
| Topological Polar Surface Area | 238.19999999999996 Ų | RDKit |
| 238.2 Ų | RDKit | |
| 234.29 Ų | chempirical lib | |
| LogP | -1.0897000000000001 | RDKit |
| -1.0897 | RDKit | |
| 2.8 | chempirical lib | |
| Molar Refractivity | 143.4183999999999 | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4643 | RDKit |
| 0.46 | chempirical lib |
Related Molecules
Other compounds with formula C28H32O15
