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Molecule
3′-Hydroxypterostilbene
CAS: 475231-21-1 · C16H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 475231-21-1
- Molecular Formula
- C16H16O4
- Molecular Mass
- 272.30 g/mol
Identifiers
CAS Registry Number
475231-21-1
SMILES
COc1cc(/C=C/c2ccc(O)c(O)c2)cc(OC)c1
InChI Key
UQRBFXIUUDJHSN-ONEGZZNKSA-N
InChI
InChI=1S/C16H16O4/c1-19-13-7-12(8-14(10-13)20-2)4-3-11-5-6-15(17)16(18)9-11/h3-10,17-18H,1-2H3/b4-3+
Names and Synonyms
- 3′-Hydroxypterostilbene Synonym
- 1,2-Benzenediol, 4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]- Synonym
- 4-[(1E)-2-(3,5-Dimethoxyphenyl)ethenyl]-1,2-benzenediol Synonym
- 3′-Hydroxypterostilbene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.30 g/mol | CAS Common Chemistry |
| 272.3 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=CC=2C=C(OC)C=C(OC)C2)C=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C16H16O4/c1-19-13-7-12(8-14(10-13)20-2)4-3-11-5-6-15(17)16(18)9-11/h3-10,17-18H,1-2H3/b4-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=UQRBFXIUUDJHSN-ONEGZZNKSA-N | CAS Common Chemistry |
| Melting Point | 112-115 °C | CAS Common Chemistry |
| Name | 3′-Hydroxypterostilbene | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.92 Ų | RDKit |
| LogP | 3.2854000000000028 | RDKit |
| 3.2854 | RDKit | |
| Molar Refractivity | 78.24560000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 272.104858992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 272.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16O4.
