Back to Search
Molecule
Rehmannioside D
CAS: 81720-08-3 · C27H42O20
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81720-08-3
- Molecular Formula
- C27H42O20
- Molecular Mass
- 686.61 g/mol
Identifiers
CAS Registry Number
81720-08-3
SMILES
OCC1=C[C@@H](O)[C@]2(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
InChI Key
JQEFRKPLHFKTFL-SNQOEBIKSA-N
InChI
InChI=1S/C27H42O20/c28-4-8-3-12(32)27(1-2-41-23(13(8)27)46-25-21(40)18(37)15(34)10(6-30)43-25)47-26-22(19(38)16(35)11(7-31)44-26)45-24-20(39)17(36)14(33)9(5-29)42-24/h1-3,9-26,28-40H,4-7H2/t9-,10-,11-,12-,13+,14-,15-,16-,17+,18+,19+,20-,21-,22-,23+,24+,25+,26+,27-/m1/s1
Names and Synonyms
- Rehmannioside D Synonym
- β-D-Glucopyranoside, (1S,4aS,5R,7aR)-1-(β-D-glucopyranosyloxy)-5,7a-dihydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4a(1H)-yl 2-O-β-D-glucopyranosyl- Synonym
- β-D-Glucopyranoside, 1-(β-D-glucopyranosyloxy)-5,7a-dihydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4a(1H)-yl 2-O-β-D-glucopyranosyl-, [1S-(1α,4aα,5α,7aα)]- Synonym
- (1S,4aS,5R,7aR)-1-(β-D-Glucopyranosyloxy)-5,7a-dihydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-4a(1H)-yl 2-O-β-D-glucopyranosyl-β-D-glucopyranoside Synonym
- Rehmannioside D Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 686.61 g/mol | CAS Common Chemistry |
| 686.6130000000004 g/mol | RDKit | |
| 686.613 g/mol | RDKit | |
| Canonical SMILES | OCC1=CC(O)C2(OC3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C=COC(OC5OC(CO)C(O)C(O)C5O)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C27H42O20/c28-4-8-3-12(32)27(1-2-41-23(13(8)27)46-25-21(40)18(37)15(34)10(6-30)43-25)47-26-22(19(38)16(35)11(7-31)44-26)45-24-20(39)17(36)14(33)9(5-29)42-24/h1-3,9-26,28-40H,4-7H2/t9-,10-,11-,12-,13+,14-,15-,16-,17+,18+,19+,20-,21-,22-,23+,24+,25+,26+,27-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JQEFRKPLHFKTFL-SNQOEBIKSA-N | CAS Common Chemistry |
| Name | Rehmannioside D | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 20 | RDKit |
| Hydrogen Bond Donors | 13 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 327.59999999999997 Ų | RDKit |
| 327.6 Ų | RDKit | |
| LogP | -8.038199999999998 | RDKit |
| -8.0382 | RDKit | |
| Molar Refractivity | 143.7473999999999 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8519 | RDKit |
| 0.85 | chempirical lib | |
| Exact Mass | 686.226943744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
External Resources
Convert
Quick conversion
MW = 686.61 g/mol. Edit any field — others recompute live.
