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Molecule
6′′-Feruloylspinosin
CAS: 77690-92-7 · C38H40O18
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77690-92-7
- Molecular Formula
- C38H40O18
- Molecular Mass
- 784.72 g/mol
Identifiers
CAS Registry Number
77690-92-7
SMILES
COc1cc(C=CC(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c3c(OC)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
InChI Key
WZAXZHIVHPRTIU-AQOLXXBYSA-N
InChI
InChI=1S/C38H40O18/c1-50-22-11-16(3-9-19(22)41)4-10-27(43)52-15-26-31(45)33(47)35(49)38(55-26)56-37-34(48)30(44)25(14-39)54-36(37)29-23(51-2)13-24-28(32(29)46)20(42)12-21(53-24)17-5-7-18(40)8-6-17/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3/t25-,26-,30-,31-,33+,34+,35-,36+,37-,38+/m1/s1
Names and Synonyms
- 6′′-Feruloylspinosin Synonym
- 4H-1-Benzopyran-4-one, 5-hydroxy-6-[2-O-[6-O-[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]-β-D-glucopyranosyl]-2-(4-hydroxyphenyl)-7-methoxy- Synonym
- 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 6′′-ester with 6-(2-O-β-D-glucopyranosyl-β-D-glucopyranosyl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one Synonym
- 4H-1-Benzopyran-4-one, 5-hydroxy-6-[2-O-[6-O-[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyl]-β-D-glucopyranosyl]-2-(4-hydroxyphenyl)-7-methoxy- Synonym
- 5-Hydroxy-6-[2-O-[6-O-[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]-β-D-glucopyranosyl]-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one Synonym
- 6′′-Feruloylspinosin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 784.72 g/mol | CAS Common Chemistry |
| 784.7200000000006 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(OC2C(O)C(O)C(OC2C3=C(O)C=4C(=O)C=C(OC4C=C3OC)C=5C=CC(O)=CC5)CO)C(O)C(O)C1O)C=CC6=CC=C(O)C(OC)=C6 | CAS Common Chemistry |
| InChI | InChI=1S/C38H40O18/c1-50-22-11-16(3-9-19(22)41)4-10-27(43)52-15-26-31(45)33(47)35(49)38(55-26)56-37-34(48)30(44)25(14-39)54-36(37)29-23(51-2)13-24-28(32(29)46)20(42)12-21(53-24)17-5-7-18(40)8-6-17/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3/t25-,26-,30-,31-,33+,34+,35-,36+,37-,38+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WZAXZHIVHPRTIU-AQOLXXBYSA-N | CAS Common Chemistry |
| Name | 6′′-Feruloylspinosin | CAS Common Chemistry |
| Heavy Atom Count | 56 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 284.73 Ų | RDKit |
| 280.82 Ų | chempirical lib | |
| LogP | 0.1973999999999993 | RDKit |
| 0.1974 | RDKit | |
| Molar Refractivity | 190.7211999999997 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 784.2214644400001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
0 ppm
| 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 = 784.72 g/mol. Edit any field — others recompute live.
