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Molecule
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
Identifiers
CAS Registry Number
138-55-6
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 Key
WMHJCSAICLADIN-WYWSWGBSSA-N
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
Names and Synonyms
- Picrocrocin Synonym
- 1-Cyclohexene-1-carboxaldehyde, 4-(β-D-glucopyranosyloxy)-2,6,6-trimethyl-, (4R)- Synonym
- 1-Cyclohexene-1-carboxaldehyde, 4-(β-D-glucopyranosyloxy)-2,6,6-trimethyl-, (R)- Synonym
- (4R)-4-(β-D-Glucopyranosyloxy)-2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde Synonym
- Saffron-bitter Synonym
- Picrocrocin Synonym
- Picrocrocine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.38 g/mol | CAS Common Chemistry |
| 330.37700000000007 g/mol | RDKit | |
| 330.377 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 |
| 116.45 Ų | RDKit | |
| LogP | -0.4931000000000001 | RDKit |
| -0.4931 | RDKit | |
| Molar Refractivity | 80.41920000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8125 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 330.167853172 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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
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MW = 330.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H26O7.
