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Molecule
Macelignan
CAS: 107534-93-0 · C20H24O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 107534-93-0
- Molecular Formula
- C20H24O4
- Molecular Mass
- 328.41 g/mol
Identifiers
CAS Registry Number
107534-93-0
SMILES
COc1cc(C[C@H](C)[C@H](C)Cc2ccc3c(c2)OCO3)ccc1O
InChI Key
QDDILOVMGWUNGD-UONOGXRCSA-N
InChI
InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m0/s1
Names and Synonyms
- Macelignan Synonym
- Phenol, 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxy- Synonym
- Phenol, 4-[4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxy-, [S-(R*,S*)]- Synonym
- 4-[(2S,3R)-4-(1,3-Benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol Synonym
- Macelignan Synonym
- Anwulignan Synonym
- (+)-Anwulignan Synonym
- Anwuligan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.41 g/mol | CAS Common Chemistry |
| 328.408 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Macelignan | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1OC)CC(C)C(C)CC2=CC=C3OCOC3=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QDDILOVMGWUNGD-UONOGXRCSA-N | CAS Common Chemistry |
| Melting Point | 70-72 °C | CAS Common Chemistry |
| Name | Macelignan | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.92 Ų | RDKit |
| LogP | 4.186900000000004 | RDKit |
| 4.1869 | RDKit | |
| 4.01 | chempirical lib | |
| Molar Refractivity | 92.95980000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 328.16745924799994 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 |
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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.
External Resources
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MW = 328.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H24O4.
