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Molecule
Crocin 2
CAS: 55750-84-0 · C38H54O19
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55750-84-0
- Molecular Formula
- C38H54O19
- Molecular Mass
- 814.83 g/mol
Identifiers
CAS Registry Number
55750-84-0
SMILES
CC(/C=C/C=C(C)C(=O)O[C@@H]1O[C@H](CO)[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
CZSBHMFVVLYIQQ-DRVLGOCHSA-N
InChI
InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/m1/s1
Names and Synonyms
- Crocin 2 Synonym
- β-D-Glucopyranose, 6-O-β-D-glucopyranosyl-, 1-[β-D-glucopyranosyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] Synonym
- 8,8′-Diapo-ψ,ψ-carotenedioic acid, β-D-glucopyranosyl 6-O-β-D-glucopyranosyl-β-D-glucopyranosyl ester Synonym
- Crocin 2 Synonym
- all-trans-Crocetin β-D-gentiobiosyl-β-D-glucosyl ester Synonym
- Crocetin gentiobiosylglucosyl ester Synonym
- Crocin 3 Synonym
- Tricrocin Synonym
- Crocin B Synonym
- trans-Crocetin (β-D-glucosyl)-(β-D-gentiobiosyl) ester Synonym
- Crocin II Synonym
- trans-Crocin 2 Synonym
- trans-Crocetin (β-D-gentiobiosyl) (β-D-glucosyl) ester Synonym
- Trans-crocin-2 Synonym
- trans-3-Gg-crocin Synonym
- Trans-Crocin 3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 814.83 g/mol | CAS Common Chemistry |
| 814.8310000000006 g/mol | RDKit | |
| 814.831 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1OC(CO)C(O)C(O)C1O)C(=CC=CC(=CC=CC=C(C=CC=C(C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CZSBHMFVVLYIQQ-DRVLGOCHSA-N | CAS Common Chemistry |
| Name | Crocin 2 | CAS Common Chemistry |
| Heavy Atom Count | 57 | RDKit |
| Hydrogen Bond Acceptors | 19 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 312.04999999999995 Ų | RDKit |
| 312.05 Ų | RDKit | |
| LogP | -3.049399999999991 | RDKit |
| -3.0494 | RDKit | |
| Molar Refractivity | 194.79979999999958 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5789 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 814.3259295080002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 814.83 g/mol. Edit any field — others recompute live.
