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Molecule
Rhodiosin
CAS: 86831-54-1 · C27H30O16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86831-54-1
- Molecular Formula
- C27H30O16
- Molecular Mass
- 610.52 g/mol
Identifiers
CAS Registry Number
86831-54-1
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 Key
WXBBQBYCUTXTJQ-ULMXTSOFSA-N
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
Names and Synonyms
- Rhodiosin Common Name
- 4H-1-Benzopyran-4-one, 7-[(6-deoxy-3-O-β-D-glucopyranosyl-α-L-mannopyranosyl)oxy]-3,5,8-trihydroxy-2-(4-hydroxyphenyl)- Synonym
- 7-[(6-Deoxy-3-O-β-D-glucopyranosyl-α-L-mannopyranosyl)oxy]-3,5,8-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Rhodiosin Synonym
- Herbacetin-7-O-β-D-glucopyranosyl(1→3)-α-L-rhamnopyranoside Synonym
- Herbacetin-7-O-(3′′-O-β-D-glucopyranoside)-α-L-rhamnopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 610.52 g/mol | CAS Common Chemistry |
| 610.5210000000004 g/mol | RDKit | |
| 610.521 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 |
| 269.43 Ų | RDKit | |
| 265.52 Ų | chempirical lib | |
| LogP | -1.687100000000001 | RDKit |
| -1.6871 | RDKit | |
| Molar Refractivity | 140.196 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 610.15338488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 610.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H30O16.
