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Molecule
Methyl 6-(4-Methoxy-3-Tricyclo[3.3.1.13,7]Dec-1-Ylphenyl)-2-Naphthalenecarboxylate
CAS: 106685-41-0 · C29H30O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106685-41-0
- Molecular Formula
- C29H30O3
- Molecular Mass
- 426.56 g/mol
Identifiers
CAS Registry Number
106685-41-0
SMILES
COC(=O)c1ccc2cc(-c3ccc(OC)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChI Key
PGXNMQBGOVUZNC-UHFFFAOYSA-N
InChI
InChI=1S/C29H30O3/c1-31-27-8-7-24(14-26(27)29-15-18-9-19(16-29)11-20(10-18)17-29)22-3-4-23-13-25(28(30)32-2)6-5-21(23)12-22/h3-8,12-14,18-20H,9-11,15-17H2,1-2H3
Names and Synonyms
- Methyl 6-(4-Methoxy-3-Tricyclo[3.3.1.13,7]Dec-1-Ylphenyl)-2-Naphthalenecarboxylate Synonym
- 2-Naphthalenecarboxylic acid, 6-(4-methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-, methyl ester Synonym
- Methyl 6-(4-methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-2-naphthalenecarboxylate Synonym
- Methyl 6-(3-(adamantan-1-yl)-4-methoxyphenyl)-2-naphthoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.56 g/mol | CAS Common Chemistry |
| 426.5560000000002 g/mol | RDKit | |
| 426.556 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=CC2=CC(=CC=C2C1)C=3C=CC(OC)=C(C3)C45CC6CC(CC(C6)C4)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C29H30O3/c1-31-27-8-7-24(14-26(27)29-15-18-9-19(16-29)11-20(10-18)17-29)22-3-4-23-13-25(28(30)32-2)6-5-21(23)12-22/h3-8,12-14,18-20H,9-11,15-17H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PGXNMQBGOVUZNC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 221-222 °C @ Solvent: Toluene | CAS Common Chemistry |
| Name | Methyl 6-(4-methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-2-naphthalenecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 6.769800000000006 | RDKit |
| 6.7698 | RDKit | |
| Molar Refractivity | 127.12550000000006 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4138 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 426.21949481999997 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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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 = 426.56 g/mol. Edit any field — others recompute live.
