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Gomisin A
CAS: 58546-54-6 | C23H28O7
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
58546-54-6
Molecular Formula:
C23H28O7
Molecular Mass:
416.47 g/mol
Names and Synonyms:
Gomisin A
Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-6-ol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, (6S,7S,13aR)-
Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-6-ol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, stereoisomer
(6S,7S,13aR)-5,6,7,8-Tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-6-ol
Gomisin A
Schisandrol B
Schizandrol B
Wuweizichun B
Wuweizi alcohol B
TJN 101
(+)-Gomisin A
Besigomsin
Schisantherinol B
Identifiers:
SMILES:
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)(O)C2
InChI:
InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3
Key Properties
Melting Point
80-85 °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 | 416.47 g/mol | CAS Common Chemistry |
| 416.47000000000025 g/mol | RDKit | |
| 416.1835032359999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Gomisin_A | CAS Common Chemistry |
| Canonical SMILES | OC1(C)CC=2C=C(OC)C(OC)=C(OC)C2C3=C(OC)C=4OCOC4C=C3CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZWRRJEICIPUPHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-85 °C | CAS Common Chemistry |
| Name | Gomisin A | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.61000000000001 Ų | RDKit |
| LogP | 3.602400000000002 | RDKit |
| Molar Refractivity | 111.40480000000008 | RDKit |
