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Molecule
Albiflorin
CAS: 39011-90-0 · C23H28O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39011-90-0
- Molecular Formula
- C23H28O11
- Molecular Mass
- 480.47 g/mol
Identifiers
CAS Registry Number
39011-90-0
SMILES
C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(COC(=O)c1ccccc1)C(=O)O2
InChI Key
QQUHMASGPODSIW-ICECTASOSA-N
InChI
InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+,19-,21-,22-,23-/m0/s1
Names and Synonyms
- Albiflorin Synonym
- 7-Oxatricyclo[4.3.0.03,9]nonan-8-one, 9-[(benzoyloxy)methyl]-1-(β-D-glucopyranosyloxy)-4-hydroxy-6-methyl-, (1R,3R,4R,6S,9S)- Synonym
- (1R,3R,4R,6S,9S)-9-[(Benzoyloxy)methyl]-1-(β-D-glucopyranosyloxy)-4-hydroxy-6-methyl-7-oxatricyclo[4.3.0.03,9]nonan-8-one Synonym
- Albiflorin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 480.47 g/mol | CAS Common Chemistry |
| 480.4660000000003 g/mol | RDKit | |
| 480.466 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC12C(=O)OC3(C)CC(O)C2CC31OC4OC(CO)C(O)C(O)C4O)C=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+,19-,21-,22-,23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QQUHMASGPODSIW-ICECTASOSA-N | CAS Common Chemistry |
| Name | Albiflorin | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 172.20999999999998 Ų | RDKit |
| 172.21 Ų | RDKit | |
| LogP | -1.5148999999999972 | RDKit |
| -1.5149 | RDKit | |
| Molar Refractivity | 109.96850000000002 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6522 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 480.1631617159999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
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MW = 480.47 g/mol. Edit any field — others recompute live.
