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Molecule
(13Br)-5,6-Dihydro-5-(Trans-4-Propylcyclohexyl)-4H-Dinaphtho[2,1-F:1′,2′-H][1,5]Dioxonin
CAS: 944537-61-5 · C32H34O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 944537-61-5
- Molecular Formula
- C32H34O2
- Molecular Mass
- 450.62 g/mol
Identifiers
CAS Registry Number
944537-61-5
SMILES
CCCC1CCC(C2COc3ccc4ccccc4c3-c3c(ccc4ccccc34)OC2)CC1
InChI Key
PEDJXJZUJMTWBB-UHFFFAOYSA-N
InChI
InChI=1S/C32H34O2/c1-2-7-22-12-14-23(15-13-22)26-20-33-29-18-16-24-8-3-5-10-27(24)31(29)32-28-11-6-4-9-25(28)17-19-30(32)34-21-26/h3-6,8-11,16-19,22-23,26H,2,7,12-15,20-21H2,1H3
Names and Synonyms
- (13Br)-5,6-Dihydro-5-(Trans-4-Propylcyclohexyl)-4H-Dinaphtho[2,1-F:1′,2′-H][1,5]Dioxonin Systematic Name
- R 5011 (dopant) Synonym
- 4H-Dinaphtho[2,1-f:1′,2′-h][1,5]dioxonin, 5,6-dihydro-5-(trans-4-propylcyclohexyl)-, (13bR)- Synonym
- (13bR)-5,6-Dihydro-5-(trans-4-propylcyclohexyl)-4H-dinaphtho[2,1-f:1′,2′-h][1,5]dioxonin Synonym
- R 5011 Synonym
- (13bR)-5,6-Dihydro-5-(trans-4-propylcyclohexyl)-4H-dinaphtho[2,1-f:1′,2′-h][1,5]dioxonin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 450.62 g/mol | CAS Common Chemistry |
| 450.6220000000003 g/mol | RDKit | |
| 450.622 g/mol | RDKit | |
| Canonical SMILES | O1C=2C=CC=3C=CC=CC3C2C4=C(OCC(C1)C5CCC(CCC)CC5)C=CC=6C=CC=CC64 | CAS Common Chemistry |
| InChI | InChI=1S/C32H34O2/c1-2-7-22-12-14-23(15-13-22)26-20-33-29-18-16-24-8-3-5-10-27(24)31(29)32-28-11-6-4-9-25(28)17-19-30(32)34-21-26/h3-6,8-11,16-19,22-23,26H,2,7,12-15,20-21H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PEDJXJZUJMTWBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (13bR)-5,6-Dihydro-5-(trans-4-propylcyclohexyl)-4H-dinaphtho[2,1-f:1′,2′-h][1,5]dioxonin | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 8.653900000000002 | RDKit |
| 8.6539 | RDKit | |
| Molar Refractivity | 141.72599999999986 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 450.255880328 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 450.62 g/mol. Edit any field — others recompute live.
