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Molecule
Mulberroside A
CAS: 102841-42-9 · C26H32O14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102841-42-9
- Molecular Formula
- C26H32O14
- Molecular Mass
- 568.53 g/mol
Identifiers
CAS Registry Number
102841-42-9
SMILES
OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key
HPSWAEGGWLOOKT-VUNDNAJOSA-N
InChI
InChI=1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1+/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1
Names and Synonyms
- Mulberroside A Synonym
- β-D-Glucopyranoside, 3-[(1E)-2-[4-(β-D-glucopyranosyloxy)-2-hydroxyphenyl]ethenyl]-5-hydroxyphenyl Synonym
- β-D-Glucopyranoside, 3-[2-[4-(β-D-glucopyranosyloxy)-2-hydroxyphenyl]ethenyl]-5-hydroxyphenyl, (E)- Synonym
- 3-[(1E)-2-[4-(β-D-Glucopyranosyloxy)-2-hydroxyphenyl]ethenyl]-5-hydroxyphenyl β-D-glucopyranoside Synonym
- Mulberroside A Synonym
- 2,5′-Dihydroxy-4,3′-bis(β-D-glucopyranosyloxy)-trans-stilbene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 568.53 g/mol | CAS Common Chemistry |
| 568.5280000000004 g/mol | RDKit | |
| 568.528 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Mulberroside_A | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C(OC2OC(CO)C(O)C(O)C2O)C=C(C=CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1+/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HPSWAEGGWLOOKT-VUNDNAJOSA-N | CAS Common Chemistry |
| Name | Mulberroside A | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 239.21999999999997 Ų | RDKit |
| 239.22 Ų | RDKit | |
| LogP | -2.374399999999999 | RDKit |
| -2.3744 | RDKit | |
| Molar Refractivity | 133.93200000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 568.1792057039999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 568.53 g/mol. Edit any field — others recompute live.
