Back to Search
Molecule
3′,6-Disinapoylsucrose
CAS: 139891-98-8 · C34H42O19
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 139891-98-8
- Molecular Formula
- C34H42O19
- Molecular Mass
- 754.69 g/mol
Identifiers
CAS Registry Number
139891-98-8
SMILES
COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
InChI Key
FHIJMQWMMZEFBL-OPSYHMPNSA-N
InChI
InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23-,28-,29-,30+,31-,32+,33-,34+/m1/s1
Names and Synonyms
- 3′,6-Disinapoylsucrose Systematic Name
- α-D-Glucopyranoside, 3-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-β-D-fructofuranosyl, 6-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate] Synonym
- α-D-Glucopyranoside, 3-O-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl]-β-D-fructofuranosyl, 6-[3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate], [1(E),6(E)]- Synonym
- α-D-Glucopyranoside, 3-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl]-β-D-fructofuranosyl, 6-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate] Synonym
- β-D-(3-O-Sinapoyl)-fructofuranosyl-(2→1)-α-D-[6-O-sinapoyl]-glucopyranoside Synonym
- 3′,6-Disinapoylsucrose Synonym
- 3,6′-Disinapoylsucrose ester Synonym
- (3-O-Sinapoyl)-β-D-fructofuranosyl-(2→1)-(6-O-sinapoyl)-α-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 754.69 g/mol | CAS Common Chemistry |
| 754.6910000000005 g/mol | RDKit | |
| 754.691 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(OC2(OC(CO)C(O)C2OC(=O)C=CC3=CC(OC)=C(O)C(OC)=C3)CO)C(O)C(O)C1O)C=CC4=CC(OC)=C(O)C(OC)=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23-,28-,29-,30+,31-,32+,33-,34+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FHIJMQWMMZEFBL-OPSYHMPNSA-N | CAS Common Chemistry |
| Melting Point | 129-130 °C | CAS Common Chemistry |
| Name | 3′,6-Disinapoylsucrose | CAS Common Chemistry |
| Heavy Atom Count | 53 | RDKit |
| Hydrogen Bond Acceptors | 19 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 279.04999999999995 Ų | RDKit |
| 279.05 Ų | RDKit | |
| LogP | -1.421399999999997 | RDKit |
| -1.4214 | RDKit | |
| Molar Refractivity | 176.87739999999965 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4706 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 754.2320291240001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 754.69 g/mol. Edit any field — others recompute live.
