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Rhodiosin
CAS: 86831-54-1 | C27H30O16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86831-54-1
Molecular Formula:
C27H30O16
Molecular Mass:
610.52 g/mol
Names and Synonyms:
Rhodiosin
4H-1-Benzopyran-4-one, 7-[(6-deoxy-3-O-β-D-glucopyranosyl-α-L-mannopyranosyl)oxy]-3,5,8-trihydroxy-2-(4-hydroxyphenyl)-
7-[(6-Deoxy-3-O-β-D-glucopyranosyl-α-L-mannopyranosyl)oxy]-3,5,8-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Rhodiosin
Herbacetin-7-O-β-D-glucopyranosyl(1→3)-α-L-rhamnopyranoside
Herbacetin-7-O-(3′′-O-β-D-glucopyranoside)-α-L-rhamnopyranoside
Identifiers:
SMILES:
C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChI:
InChI=1S/C27H30O16/c1-8-15(31)25(43-26-21(37)19(35)16(32)13(7-28)41-26)22(38)27(39-8)40-12-6-11(30)14-18(34)20(36)23(42-24(14)17(12)33)9-2-4-10(29)5-3-9/h2-6,8,13,15-16,19,21-22,25-33,35-38H,7H2,1H3/t8-,13+,15-,16+,19-,21+,22+,25+,26-,27-/m0/s1
Key Properties
Melting Point
195-199 °C
CAS Common Chemistry
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 | 610.52 g/mol | CAS Common Chemistry |
| 610.5210000000004 g/mol | RDKit | |
| 610.15338488 g/mol | RDKit | |
| Canonical SMILES | O=C1C(O)=C(OC2=C(O)C(OC3OC(C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)=CC(O)=C12)C=5C=CC(O)=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C27H30O16/c1-8-15(31)25(43-26-21(37)19(35)16(32)13(7-28)41-26)22(38)27(39-8)40-12-6-11(30)14-18(34)20(36)23(42-24(14)17(12)33)9-2-4-10(29)5-3-9/h2-6,8,13,15-16,19,21-22,25-33,35-38H,7H2,1H3/t8-,13+,15-,16+,19-,21+,22+,25+,26-,27-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WXBBQBYCUTXTJQ-ULMXTSOFSA-N | CAS Common Chemistry |
| Melting Point | 195-199 °C | CAS Common Chemistry |
| Name | Rhodiosin | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 269.42999999999995 Ų | RDKit |
| LogP | -1.687100000000001 | RDKit |
| Molar Refractivity | 140.196 | RDKit |
