Back to Search
Molecule
Genipin Gentiobioside
CAS: 29307-60-6 · C23H34O15
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29307-60-6
- Molecular Formula
- C23H34O15
- Molecular Mass
- 550.51 g/mol
Identifiers
CAS Registry Number
29307-60-6
SMILES
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12
InChI Key
FYZYXYLPBWLLGI-AUOPOVQUSA-N
InChI
InChI=1S/C23H34O15/c1-33-20(32)10-6-34-21(13-8(4-24)2-3-9(10)13)38-23-19(31)17(29)15(27)12(37-23)7-35-22-18(30)16(28)14(26)11(5-25)36-22/h2,6,9,11-19,21-31H,3-5,7H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22-,23+/m1/s1
Names and Synonyms
- Genipin Gentiobioside Synonym
- Cyclopenta[c]pyran-4-carboxylic acid, 1-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7aS)- Synonym
- Cyclopenta[c]pyran-4-carboxylic acid, 1α-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-1,4aα,5,7aα-tetrahydro-7-(hydroxymethyl)-, methyl ester Synonym
- Cyclopenta[c]pyran-4-carboxylic acid, 1-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, [1S-(1α,4aα,7aα)]- Synonym
- Glucopyranoside, genipin-1 6-O-β-D-glucopyranosyl-, β-D- Synonym
- Genipin gentiobioside Synonym
- Genipin 1-β-gentiobioside Synonym
- Genipin 1-O-gentiobioside Synonym
- Genipin 1-β-D-gentiobioside Synonym
- Genipin 1-O-β-D-gentiobioside Synonym
- Genipin 1-gentiobioside Synonym
- Genipin 1-O-β-D-isomalltoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 550.51 g/mol | CAS Common Chemistry |
| 550.5100000000001 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=COC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C4C(=CCC14)CO | CAS Common Chemistry |
| InChI | InChI=1S/C23H34O15/c1-33-20(32)10-6-34-21(13-8(4-24)2-3-9(10)13)38-23-19(31)17(29)15(27)12(37-23)7-35-22-18(30)16(28)14(26)11(5-25)36-22/h2,6,9,11-19,21-31H,3-5,7H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22-,23+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FYZYXYLPBWLLGI-AUOPOVQUSA-N | CAS Common Chemistry |
| Name | Genipin gentiobioside | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 234.28999999999996 Ų | RDKit |
| 234.29 Ų | RDKit | |
| LogP | -4.40489999999999 | RDKit |
| -4.4049 | RDKit | |
| Molar Refractivity | 119.22340000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7826 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 550.1897703879999 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 = 550.51 g/mol. Edit any field — others recompute live.
