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(2R,3R,5R)-2,3-Dihydro-8-Methyl-3-[(Triphenylmethoxy)Methyl]-2,5-Methano-5H,9H-Pyrimido[2,1-B][1,5,3]Dioxazepin-9-One
CAS: 25442-42-6 | C29H26N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25442-42-6
Molecular Formula:
C29H26N2O4
Molecular Mass:
466.54 g/mol
Names and Synonyms:
(2R,3R,5R)-2,3-Dihydro-8-Methyl-3-[(Triphenylmethoxy)Methyl]-2,5-Methano-5H,9H-Pyrimido[2,1-B][1,5,3]Dioxazepin-9-One
2,5-Methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one, 2,3-dihydro-8-methyl-3-[(triphenylmethoxy)methyl]-, (2R,3R,5R)-
2,5-Methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one, 2,3-dihydro-8-methyl-3-[(trityloxy)methyl]-
2,5-Methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one, 2,3-dihydro-8-methyl-3-[(triphenylmethoxy)methyl]-, [2R-(2α,3β,5α)]-
Thymine, 2,3′-anhydro-1-(2-deoxy-5-O-trityl-β-D-threo-pentofuranosyl)-
(2R,3R,5R)-2,3-Dihydro-8-methyl-3-[(triphenylmethoxy)methyl]-2,5-methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one
Identifiers:
SMILES:
Cc1cn2c(nc1=O)O[C@@H]1C[C@H]2O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C29H26N2O4/c1-20-18-31-26-17-24(35-28(31)30-27(20)32)25(34-26)19-33-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18,24-26H,17,19H2,1H3/t24-,25-,26-/m1/s1
Key Properties
Melting Point
229-230 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 466.54 g/mol | CAS Common Chemistry |
| 466.5370000000001 g/mol | RDKit | |
| 466.189257312 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C2OC3CC(OC3COC(C=4C=CC=CC4)(C=5C=CC=CC5)C=6C=CC=CC6)N2C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C29H26N2O4/c1-20-18-31-26-17-24(35-28(31)30-27(20)32)25(34-26)19-33-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18,24-26H,17,19H2,1H3/t24-,25-,26-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BNYSGZUWMUNZBM-TWJOJJKGSA-N | CAS Common Chemistry |
| Melting Point | 229-230 °C | CAS Common Chemistry |
| Name | (2R,3R,5R)-2,3-Dihydro-8-methyl-3-[(triphenylmethoxy)methyl]-2,5-methano-5H,9H-pyrimido[2,1-b][1,5,3]dioxazepin-9-one | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 62.58000000000001 Ų | RDKit |
| LogP | 4.608920000000004 | RDKit |
| Molar Refractivity | 131.33699999999996 | RDKit |
