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Molecule
Fucoxanthin
CAS: 3351-86-8 · C42H58O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3351-86-8
- Molecular Formula
- C42H58O6
- Molecular Mass
- 658.92 g/mol
Identifiers
CAS Registry Number
3351-86-8
SMILES
CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1
InChI Key
SJWWTRQNNRNTPU-XJUZQKKNSA-N
InChI
InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34-,35-,40+,41+,42-/m0/s1
Names and Synonyms
- Fucoxanthin Synonym
- β,β-Carotene, 3′-(acetyloxy)-6′,7′-didehydro-5,6-epoxy-5,5′,6,6′,7,8-hexahydro-3,5′-dihydroxy-8-oxo-, (3S,3′S,5R,5′R,6S,6′R)- Synonym
- α-Carotene, 6′,7′-didehydro-5,6-epoxy-4′,5,5′,6,7,8-hexahydro-3,3′,5′-trihydroxy-8-oxo-, 3′-acetate, all-trans- Synonym
- α-Carotene, 6′,7′-didehydro-5,6-epoxy-4′,5,5′,6,7,8-hexahydro-3,3′,5′-trihydroxy-8-oxo-, 3′-acetate Synonym
- (3S,3′S,5R,5′R,6S,6′R)-3′-(Acetyloxy)-6′,7′-didehydro-5,6-epoxy-5,5′,6,6′,7,8-hexahydro-3,5′-dihydroxy-8-oxo-β,β-carotene Synonym
- Fucoxanthin Synonym
- Fucoxanthin, all-trans- Synonym
- all-trans-Fucoxanthin Synonym
- all-E-(3S,5R,6S,3′S,5′R,6′R)-Fucoxanthin Synonym
- Sebatrol Synonym
- Infinity 50 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 658.92 g/mol | CAS Common Chemistry |
| 658.9200000000001 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Fucoxanthin | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1CC(O)(C(=C=CC(=CC=CC(=CC=CC=C(C=CC=C(C(=O)CC23OC3(C)CC(O)CC2(C)C)C)C)C)C)C(C)(C)C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34-,35-,40+,41+,42-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SJWWTRQNNRNTPU-XJUZQKKNSA-N | CAS Common Chemistry |
| Melting Point | 168 °C | CAS Common Chemistry |
| Name | Fucoxanthin | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 96.36000000000001 Ų | RDKit |
| 96.36 Ų | RDKit | |
| 93.06 Ų | chempirical lib | |
| LogP | 8.692200000000007 | RDKit |
| 8.6922 | RDKit | |
| Molar Refractivity | 194.10359999999935 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5476 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 658.423339576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 658.92 g/mol. Edit any field — others recompute live.
