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Molecule
Rel-(2R)-3,4-Dihydro-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-Trimethyltridecyl]-2H-1-Benzopyran-6-Yl 3-Pyridinecarboxylate
CAS: 51898-34-1 · C35H53NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51898-34-1
- Molecular Formula
- C35H53NO3
- Molecular Mass
- 535.81 g/mol
Identifiers
CAS Registry Number
51898-34-1
SMILES
Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2
InChI Key
MSCCTZZBYHQMQJ-FNXLIPAZNA-N
InChI
InChI=1/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/s2
Names and Synonyms
- Rel-(2R)-3,4-Dihydro-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-Trimethyltridecyl]-2H-1-Benzopyran-6-Yl 3-Pyridinecarboxylate Systematic Name
- 3-Pyridinecarboxylic acid, (2R)-3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-yl ester, rel- Synonym
- 3-Pyridinecarboxylic acid, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl ester, [2R*(4R*,8R*)]-(±)- Synonym
- rel-(2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-yl 3-pyridinecarboxylate Synonym
- DL-α-Tocopheryl nicotinate Synonym
- 3-Pyridinecarboxylic acid, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl ester, [2R*(4R*,8R*)]- Synonym
- DL-α-Tocopherol nicotinate Synonym
- dl-α-Tocopherol nicotinate Synonym
- D,L-α-Tocopherol nicotinic acid ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 535.81 g/mol | CAS Common Chemistry |
| 535.8130000000006 g/mol | RDKit | |
| 535.813 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9611 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C=3C=NC=CC3 | CAS Common Chemistry |
| InChI | InChI=1/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=MSCCTZZBYHQMQJ-FNXLIPAZNA-N | CAS Common Chemistry |
| Name | rel-(2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-yl 3-pyridinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.42 Ų | RDKit |
| 47.89 Ų | chempirical lib | |
| LogP | 9.748859999999997 | RDKit |
| 9.7489 | RDKit | |
| 9.55 | chempirical lib | |
| Molar Refractivity | 161.92149999999967 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6571 | RDKit |
| 0.66 | chempirical lib | |
| Exact Mass | 535.402544556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 535.81 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C35H53NO3.
