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Gomisin N
CAS: 69176-52-9 | C23H28O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69176-52-9
Molecular Formula:
C23H28O6
Molecular Mass:
400.47 g/mol
Names and Synonyms:
Gomisin N
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)-
Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, stereoisomer
(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
Gomisin N
(-)-Gomisin N
Identifiers:
SMILES:
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)C2
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
Key Properties
Melting Point
104-108 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 400.47 g/mol | CAS Common Chemistry |
| 400.47100000000023 g/mol | RDKit | |
| 400.18858861599995 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 |
| LogP | 4.487500000000004 | RDKit |
| Molar Refractivity | 109.94500000000009 | RDKit |
