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Molecule
Tracheloside
CAS: 33464-71-0 · C27H34O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33464-71-0
- Molecular Formula
- C27H34O12
- Molecular Mass
- 550.56 g/mol
Identifiers
CAS Registry Number
33464-71-0
SMILES
COc1ccc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC
InChI Key
LWYAMIUSVGPFKS-CGLYQLBNSA-N
InChI
InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3/t16-,21+,22+,23-,24+,25+,27-/m0/s1
Names and Synonyms
- Tracheloside Synonym
- 2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(β-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-3-hydroxy-, (3S,4S)- Synonym
- 2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(β-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-3-hydroxy-, (3S-cis)- Synonym
- Tracheloside Synonym
- (3S,4S)-4-[(3,4-Dimethoxyphenyl)methyl]-3-[[4-(β-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-3-hydroxy-2(3H)-furanone Synonym
- 2-Hydroxyarctiin Synonym
- 8′-Hydroxyarctigenin-4′-O-β-D-glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 550.56 g/mol | CAS Common Chemistry |
| 550.5570000000002 g/mol | RDKit | |
| 550.557 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC(CC2=CC=C(OC)C(OC)=C2)C1(O)CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3/t16-,21+,22+,23-,24+,25+,27-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LWYAMIUSVGPFKS-CGLYQLBNSA-N | CAS Common Chemistry |
| Melting Point | 176 °C (decomp) | CAS Common Chemistry |
| Name | Tracheloside | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 173.6 Ų | RDKit |
| LogP | -0.41959999999999864 | RDKit |
| -0.4196 | RDKit | |
| Molar Refractivity | 133.74199999999996 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5185 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 550.2050265279998 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 |
|---|
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 = 550.56 g/mol. Edit any field — others recompute live.
