Back to Search
Molecule
Crocin
CAS: 42553-65-1 · C44H64O24
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 42553-65-1
- Molecular Formula
- C44H64O24
- Molecular Mass
- 976.97 g/mol
Identifiers
CAS Registry Number
42553-65-1
SMILES
CC(/C=C/C=C(C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=CC=CC=C(C)C=CC=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChI Key
SEBIKDIMAPSUBY-RTJKDTQDSA-N
InChI
InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1
Names and Synonyms
- Crocin Synonym
- β-D-Glucopyranose, 6-O-β-D-glucopyranosyl-, 1,1′-[(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] Synonym
- Crocin Synonym
- 8,8′-Diapo-ψ,ψ-carotenedioic acid, bis(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl) ester Synonym
- α-Crocin Synonym
- Crocin 1 Synonym
- all-trans-Crocetin di-β-D-gentiobiosyl ester Synonym
- Crocetin bis(gentiobiosyl) ester Synonym
- Crocin 4 Synonym
- Crocetin digentiobioside Synonym
- Crocin A Synonym
- trans-Crocetin di(β-D-gentiobiosyl) ester Synonym
- Crocetin di(β-D-gentiobiosyl) ester Synonym
- Crocetin di-β-gentiobiosyl ester Synonym
- Crocin I Synonym
- trans-Crocin-1 Synonym
- Trans-crocin-1 Synonym
- Kiriyasu Oil Yellow GY Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 976.97 g/mol | CAS Common Chemistry |
| 976.9720000000004 g/mol | RDKit | |
| 976.972 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Crocin | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(=CC=CC(=CC=CC=C(C=CC=C(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SEBIKDIMAPSUBY-RTJKDTQDSA-N | CAS Common Chemistry |
| Melting Point | 186 °C | CAS Common Chemistry |
| Name | Crocin | CAS Common Chemistry |
| Heavy Atom Count | 68 | RDKit |
| Hydrogen Bond Acceptors | 24 | RDKit |
| Hydrogen Bond Donors | 14 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 391.20000000000005 Ų | RDKit |
| 391.2 Ų | RDKit | |
| LogP | -5.225199999999981 | RDKit |
| -5.2252 | RDKit | |
| Molar Refractivity | 227.43319999999954 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 976.3787529280003 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 = 976.97 g/mol. Edit any field — others recompute live.
