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Picrocrocin
CAS: 138-55-6 | C16H26O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
138-55-6
Molecular Formula:
C16H26O7
Molecular Mass:
330.38 g/mol
Names and Synonyms:
Picrocrocin
1-Cyclohexene-1-carboxaldehyde, 4-(β-D-glucopyranosyloxy)-2,6,6-trimethyl-, (4R)-
1-Cyclohexene-1-carboxaldehyde, 4-(β-D-glucopyranosyloxy)-2,6,6-trimethyl-, (R)-
(4R)-4-(β-D-Glucopyranosyloxy)-2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde
Saffron-bitter
Picrocrocin
Picrocrocine
Identifiers:
SMILES:
CC1=C(C=O)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1
InChI:
InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1
Key Properties
Melting Point
196 °C @ Solvent: Ethyl acetate
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 | 330.38 g/mol | CAS Common Chemistry |
| 330.37700000000007 g/mol | RDKit | |
| 330.167853172 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Picrocrocin | CAS Common Chemistry |
| Canonical SMILES | O=CC1=C(C)CC(OC2OC(CO)C(O)C(O)C2O)CC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WMHJCSAICLADIN-WYWSWGBSSA-N | CAS Common Chemistry |
| Melting Point | 196 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | Picrocrocin | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 116.45000000000002 Ų | RDKit |
| LogP | -0.4931000000000001 | RDKit |
| Molar Refractivity | 80.41920000000003 | RDKit |
