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Geniposide
CAS: 24512-63-8 | C17H24O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24512-63-8
Molecular Formula:
C17H24O10
Molecular Mass:
388.37 g/mol
Names and Synonyms:
Geniposide
Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7aS)-
Geniposide
Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, [1S-(1α,4aα,7aα)]-
Methyl (1S,4aS,7aS)-1-(β-D-glucopyranoside)-7-hydroxymethyl-1,4a,5,7a-tetrahydrocydopenta[c]pyran-4-carboxylate
Identifiers:
SMILES:
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12
InChI:
InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17+/m1/s1
Key Properties
Melting Point
163-164 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.37 g/mol | CAS Common Chemistry |
| 388.36900000000014 g/mol | RDKit | |
| 388.13694696799996 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Geniposide | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13)CO | CAS Common Chemistry |
| InChI | InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IBFYXTRXDNAPMM-BVTMAQQCSA-N | CAS Common Chemistry |
| Melting Point | 163-164 °C | CAS Common Chemistry |
| Name | Geniposide | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 155.14000000000001 Ų | RDKit |
| LogP | -2.229099999999998 | RDKit |
| Molar Refractivity | 86.59000000000002 | RDKit |
