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Molecule
Robinin
CAS: 301-19-9 · C33H40O19
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 301-19-9
- Molecular Formula
- C33H40O19
- Molecular Mass
- 740.66 g/mol
Identifiers
CAS Registry Number
301-19-9
SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI Key
PEFASEPMJYRQBW-HKWQTAEVSA-N
InChI
InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1
Names and Synonyms
- Robinin Synonym
- 4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-galactopyranosyl]oxy]-7-[(6-deoxy-α-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)- Synonym
- Robinin Synonym
- 3-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-galactopyranosyl]oxy]-7-[(6-deoxy-α-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Kaempferol 3-O-α-L-rhamnopyranosyl-(1→6)-β-D-galactopyranosyl 7-O-α-L-rhamnopyranoside Synonym
- Kaempferol 3-robinoside-7-rhamnoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 740.66 g/mol | CAS Common Chemistry |
| 740.6640000000006 g/mol | RDKit | |
| 740.664 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C14)C=6C=CC(O)=CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PEFASEPMJYRQBW-HKWQTAEVSA-N | CAS Common Chemistry |
| Melting Point | 250 °C | CAS Common Chemistry |
| Name | Robinin | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 19 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 308.12 Ų | RDKit |
| 304.21 Ų | chempirical lib | |
| LogP | -2.891999999999999 | RDKit |
| -2.892 | RDKit | |
| Molar Refractivity | 169.84979999999982 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 740.2163790600001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 740.66 g/mol. Edit any field — others recompute live.
