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Molecule
(-)-Syringaresinol Diglucoside
CAS: 66791-77-3 · C34H46O18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 66791-77-3
- Molecular Formula
- C34H46O18
- Molecular Mass
- 742.72 g/mol
Identifiers
CAS Registry Number
66791-77-3
SMILES
COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
FFDULTAFAQRACT-NYYYOYJKSA-N
InChI
InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,33+,34+/m1/s1
Names and Synonyms
- (-)-Syringaresinol Diglucoside Synonym
- β-D-Glucopyranoside, [(1R,3aS,4R,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis(2,6-dimethoxy-4,1-phenylene) bis- Synonym
- 1H,3H-Furo[3,4-c]furan, β-D-glucopyranoside deriv. Synonym
- [(1R,3aS,4R,6aS)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis(2,6-dimethoxy-4,1-phenylene) bis-β-D-glucopyranoside Synonym
- (-)-Syringaresinol di-O-β-D-glucopyranoside Synonym
- (-)-Syringaresinol-4,4′-bis-O-β-D-glucopyranoside Synonym
- (-)-Syringaresinol diglucoside Synonym
- Syringaresinol 4′,4′′-di-O-β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 742.72 g/mol | CAS Common Chemistry |
| 742.7240000000004 g/mol | RDKit | |
| 742.724 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2=C(OC)C=C(C=C2OC)C3OCC4C(OCC34)C5=CC(OC)=C(OC6OC(CO)C(O)C(O)C6O)C(OC)=C5)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,33+,34+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FFDULTAFAQRACT-NYYYOYJKSA-N | CAS Common Chemistry |
| Name | (-)-Syringaresinol diglucoside | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 254.13999999999993 Ų | RDKit |
| 254.14 Ų | RDKit | |
| LogP | -1.8463999999999952 | RDKit |
| -1.8464 | RDKit | |
| Molar Refractivity | 172.2483999999997 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6471 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 742.268414632 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 742.72 g/mol. Edit any field — others recompute live.
