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Molecule
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
Identifiers
CAS Registry Number
58546-54-6
SMILES
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)(O)C2
InChI Key
ZWRRJEICIPUPHZ-UHFFFAOYSA-N
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
Names and Synonyms
- Gomisin A Common Name
- 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)- Synonym
- 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 Synonym
- (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 Synonym
- Gomisin A Synonym
- Schisandrol B Synonym
- Schizandrol B Synonym
- Wuweizichun B Synonym
- Wuweizi alcohol B Synonym
- TJN 101 Synonym
- (+)-Gomisin A Synonym
- Besigomsin Synonym
- Schisantherinol B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.47 g/mol | CAS Common Chemistry |
| 416.47000000000025 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 |
| 75.61 Ų | RDKit | |
| LogP | 3.602400000000002 | RDKit |
| 3.6024 | RDKit | |
| Molar Refractivity | 111.40480000000008 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4783 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 416.1835032359999 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
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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 = 416.47 g/mol. Edit any field — others recompute live.
