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Molecule
Gomisin N
CAS: 69176-52-9 · C23H28O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69176-52-9
- Molecular Formula
- C23H28O6
- Molecular Mass
- 400.47 g/mol
Identifiers
CAS Registry Number
69176-52-9
SMILES
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)C2
InChI Key
RTZKSTLPRTWFEV-UHFFFAOYSA-N
InChI
InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3
Names and Synonyms
- Gomisin N Common Name
- Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, (6R,7S,13aS)- Synonym
- Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, stereoisomer Synonym
- (6R,7S,13aS)-5,6,7,8-Tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3,4]cycloocta[1,2-f][1,3]benzodioxole Synonym
- Gomisin N Synonym
- (-)-Gomisin N Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 400.47 g/mol | CAS Common Chemistry |
| 400.47100000000023 g/mol | RDKit | |
| 400.471 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC2=C(C(OC)=C1OC)C3=C(OC)C=4OCOC4C=C3CC(C)C(C)C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RTZKSTLPRTWFEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104-108 °C | CAS Common Chemistry |
| Name | Gomisin N | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.38000000000001 Ų | RDKit |
| 55.38 Ų | RDKit | |
| LogP | 4.487500000000004 | RDKit |
| 4.4875 | RDKit | |
| 4.36 | chempirical lib | |
| Molar Refractivity | 109.94500000000009 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4783 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 400.18858861599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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6
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 400.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H28O6.
