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Molecule
Spinosin
CAS: 72063-39-9 · C28H32O15
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72063-39-9
- Molecular Formula
- C28H32O15
- Molecular Mass
- 608.55 g/mol
Identifiers
CAS Registry Number
72063-39-9
SMILES
COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
VGGSULWDCMWZPO-ODEMIOGVSA-N
InChI
InChI=1S/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)22(35)19(14)26-27(24(37)21(34)16(8-29)41-26)43-28-25(38)23(36)20(33)17(9-30)42-28/h2-7,16-17,20-21,23-31,33-38H,8-9H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1
Names and Synonyms
- Spinosin Synonym
- 4H-1-Benzopyran-4-one, 6-(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy- Synonym
- 6-(2-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one Synonym
- Spinosin Synonym
- Flavoayamenin Synonym
- Swertisin 2′′-O-glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 608.55 g/mol | CAS Common Chemistry |
| 608.5490000000004 g/mol | RDKit | |
| 608.549 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC=2C=C(OC)C(=C(O)C12)C3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)22(35)19(14)26-27(24(37)21(34)16(8-29)41-26)43-28-25(38)23(36)20(33)17(9-30)42-28/h2-7,16-17,20-21,23-31,33-38H,8-9H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VGGSULWDCMWZPO-ODEMIOGVSA-N | CAS Common Chemistry |
| Melting Point | 149 °C | CAS Common Chemistry |
| Name | Spinosin | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 249.19999999999993 Ų | RDKit |
| 249.2 Ų | RDKit | |
| 245.29 Ų | chempirical lib | |
| LogP | -1.7811000000000012 | RDKit |
| -1.7811 | RDKit | |
| Molar Refractivity | 143.15519999999992 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4643 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 608.1741203239999 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 = 608.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C28H32O15.
