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Molecule
2-[2-[(2E)-3,7-Dimethyl-2,6-Octadien-1-Yl]-5-Hydroxy-3-Methoxyphenyl]-6-Benzofuranol
CAS: 68978-04-1 · C25H28O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68978-04-1
- Molecular Formula
- C25H28O4
- Molecular Mass
- 392.50 g/mol
Identifiers
CAS Registry Number
68978-04-1
SMILES
COc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1C/C=C(C)CCC=C(C)C
InChI Key
MQYYTNPXQXSQGM-CAOOACKPSA-N
InChI
InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-11-21-22(13-20(27)15-24(21)28-4)25-12-18-9-10-19(26)14-23(18)29-25/h6,8-10,12-15,26-27H,5,7,11H2,1-4H3/b17-8+
Names and Synonyms
- 2-[2-[(2E)-3,7-Dimethyl-2,6-Octadien-1-Yl]-5-Hydroxy-3-Methoxyphenyl]-6-Benzofuranol Systematic Name
- 6-Benzofuranol, 2-[2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-5-hydroxy-3-methoxyphenyl]- Synonym
- 6-Benzofuranol, 2-[2-(3,7-dimethyl-2,6-octadienyl)-5-hydroxy-3-methoxyphenyl]-, (E)- Synonym
- 6-Benzofuranol, 2-[2-[(2E)-3,7-dimethyl-2,6-octadienyl]-5-hydroxy-3-methoxyphenyl]- Synonym
- 2-[2-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5-hydroxy-3-methoxyphenyl]-6-benzofuranol Synonym
- Mulberrofuran A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 392.50 g/mol | CAS Common Chemistry |
| 392.49500000000023 g/mol | RDKit | |
| 392.495 g/mol | RDKit | |
| Canonical SMILES | OC=1C=CC=2C=C(OC2C1)C3=CC(O)=CC(OC)=C3CC=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-11-21-22(13-20(27)15-24(21)28-4)25-12-18-9-10-19(26)14-23(18)29-25/h6,8-10,12-15,26-27H,5,7,11H2,1-4H3/b17-8+ | CAS Common Chemistry |
| InChI Key | InChIKey=MQYYTNPXQXSQGM-CAOOACKPSA-N | CAS Common Chemistry |
| Name | 2-[2-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-5-hydroxy-3-methoxyphenyl]-6-benzofuranol | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 62.83 Ų | RDKit |
| 58.92 Ų | chempirical lib | |
| LogP | 6.754800000000007 | RDKit |
| 6.7548 | RDKit | |
| Molar Refractivity | 117.65760000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.28 | RDKit |
| Exact Mass | 392.198759376 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
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.
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MW = 392.50 g/mol. Edit any field — others recompute live.
