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Molecule
Calceolarioside B
CAS: 105471-98-5 · C23H26O11
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 105471-98-5
- Molecular Formula
- C23H26O11
- Molecular Mass
- 478.45 g/mol
Identifiers
CAS Registry Number
105471-98-5
SMILES
O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key
LFKQVVDFNHDYNK-FOXCETOMSA-N
InChI
InChI=1S/C23H26O11/c24-14-4-1-12(9-16(14)26)3-6-19(28)33-11-18-20(29)21(30)22(31)23(34-18)32-8-7-13-2-5-15(25)17(27)10-13/h1-6,9-10,18,20-27,29-31H,7-8,11H2/b6-3+/t18-,20-,21+,22-,23-/m1/s1
Names and Synonyms
- Calceolarioside B Synonym
- β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl, 6-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate] Synonym
- β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl, 6-[3-(3,4-dihydroxyphenyl)-2-propenoate], (E)- Synonym
- Calceolarioside B Synonym
- ZINC 14512219 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 478.45 g/mol | CAS Common Chemistry |
| 478.45000000000016 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O)C(O)C1O)C=CC3=CC=C(O)C(O)=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C23H26O11/c24-14-4-1-12(9-16(14)26)3-6-19(28)33-11-18-20(29)21(30)22(31)23(34-18)32-8-7-13-2-5-15(25)17(27)10-13/h1-6,9-10,18,20-27,29-31H,7-8,11H2/b6-3+/t18-,20-,21+,22-,23-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LFKQVVDFNHDYNK-FOXCETOMSA-N | CAS Common Chemistry |
| Name | Calceolarioside B | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 186.37 Ų | RDKit |
| LogP | 0.13229999999999975 | RDKit |
| 0.1323 | RDKit | |
| Molar Refractivity | 115.87360000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3478 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 478.1475116519999 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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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 = 478.45 g/mol. Edit any field — others recompute live.
