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Molecule
Guaiacin
CAS: 36531-08-5 · C20H24O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 36531-08-5
- Molecular Formula
- C20H24O4
- Molecular Mass
- 328.41 g/mol
Identifiers
CAS Registry Number
36531-08-5
SMILES
COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](C)[C@@H]2C)ccc1O
InChI Key
TZAAYUCUPIYQBR-JGRMJRGVSA-N
InChI
InChI=1S/C20H24O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-6,8-12,20-22H,7H2,1-4H3/t11-,12+,20+/m1/s1
Names and Synonyms
- Guaiacin Common Name
- 2-Naphthalenol, 5,6,7,8-tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-, (6R,7S,8S)- Synonym
- 2-Naphthalenol, 5,6,7,8-tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-, [6R-(6α,7β,8α)]- Synonym
- Guaiacin Synonym
- (6R,7S,8S)-5,6,7,8-Tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-2-naphthalenol Synonym
- (+)-Guaiacin 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 | |
| Canonical SMILES | OC1=CC=C(C=C1OC)C2C3=CC(O)=C(OC)C=C3CC(C)C2C | CAS Common Chemistry |
| InChI | InChI=1S/C20H24O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-6,8-12,20-22H,7H2,1-4H3/t11-,12+,20+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TZAAYUCUPIYQBR-JGRMJRGVSA-N | CAS Common Chemistry |
| Name | Guaiacin | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.92 Ų | RDKit |
| LogP | 4.075200000000004 | RDKit |
| 4.0752 | RDKit | |
| 4.01 | chempirical lib | |
| Molar Refractivity | 93.19260000000006 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...
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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.
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.
