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Molecule
Gomisin J
CAS: 66280-25-9 · C22H28O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66280-25-9
- Molecular Formula
- C22H28O6
- Molecular Mass
- 388.46 g/mol
Identifiers
CAS Registry Number
66280-25-9
SMILES
COc1c(O)cc2c(c1OC)-c1c(cc(O)c(OC)c1OC)CC(C)C(C)C2
InChI Key
PICOUNAPKDEPCA-UHFFFAOYSA-N
InChI
InChI=1S/C22H28O6/c1-11-7-13-9-15(23)19(25-3)21(27-5)17(13)18-14(8-12(11)2)10-16(24)20(26-4)22(18)28-6/h9-12,23-24H,7-8H2,1-6H3
Names and Synonyms
- Gomisin J Synonym
- Dibenzo[a,c]cyclooctene-3,10-diol, 5,6,7,8-tetrahydro-1,2,11,12-tetramethoxy-6,7-dimethyl-, (6R,7S,12aS)- Synonym
- Dibenzo[a,c]cyclooctene-3,10-diol, 5,6,7,8-tetrahydro-1,2,11,12-tetramethoxy-6,7-dimethyl-, stereoisomer Synonym
- (6R,7S,12aS)-5,6,7,8-Tetrahydro-1,2,11,12-tetramethoxy-6,7-dimethyldibenzo[a,c]cyclooctene-3,10-diol Synonym
- Gomisin J Synonym
- (-)-Gomisin J Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.46 g/mol | CAS Common Chemistry |
| 388.4600000000002 g/mol | RDKit | |
| Canonical SMILES | OC1=CC2=C(C(OC)=C1OC)C3=C(OC)C(OC)=C(O)C=C3CC(C)C(C)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C22H28O6/c1-11-7-13-9-15(23)19(25-3)21(27-5)17(13)18-14(8-12(11)2)10-16(24)20(26-4)22(18)28-6/h9-12,23-24H,7-8H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PICOUNAPKDEPCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-149 °C | CAS Common Chemistry |
| Name | Gomisin J | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.38000000000001 Ų | RDKit |
| 77.38 Ų | RDKit | |
| LogP | 4.1700000000000035 | RDKit |
| 4.17 | RDKit | |
| 4.21 | chempirical lib | |
| Molar Refractivity | 107.15160000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 388.188588616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
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 = 388.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H28O6.
