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Molecule
(2R)-3,4-Dihydro-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-Trimethyltridecyl]-2H-1-Benzopyran-6-Yl (±)-Retinoate
CAS: 40516-48-1 · C49H76O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 40516-48-1
- Molecular Formula
- C49H76O3
- Molecular Mass
- 713.14 g/mol
Identifiers
CAS Registry Number
40516-48-1
SMILES
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Oc2c(C)c(C)c3c(c2C)CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O3)C(C)(C)CCC1
InChI Key
RIQIJXOWVAHQES-TTXIEFJANA-N
InChI
InChI=1/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3/b24-16+,28-27+,37-23+,38-33+/t35-,36-,49-/s2
Names and Synonyms
- (2R)-3,4-Dihydro-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-Trimethyltridecyl]-2H-1-Benzopyran-6-Yl (±)-Retinoate Systematic Name
- Retinoic acid, (2R)-3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-yl ester, (±)- Synonym
- Retinoic acid, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl ester, [2R*(4R*,8R*)]-(±)- Synonym
- (2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-yl (±)-retinoate Synonym
- Tretinoin tocoferil Synonym
- Tocoretinate Synonym
- Olcenon Synonym
- L 300 Synonym
- N 021 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 713.14 g/mol | CAS Common Chemistry |
| 713.144 g/mol | RDKit | |
| Canonical SMILES | O=C(OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C=C(C=CC=C(C=CC3=C(C)CCCC3(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3/b24-16+,28-27+,37-23+,38-33+/t35-,36-,49-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=RIQIJXOWVAHQES-TTXIEFJANA-N | CAS Common Chemistry |
| Name | (2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-yl (±)-retinoate | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 14.571659999999968 | RDKit |
| 14.5717 | RDKit | |
| 14.6 | chempirical lib | |
| Molar Refractivity | 224.486999999999 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6531 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 712.5794462920001 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 = 713.14 g/mol. Edit any field — others recompute live.
