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Molecule
Schisantherin B
CAS: 58546-55-7 · C28H34O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 58546-55-7
- Molecular Formula
- C28H34O9
- Molecular Mass
- 514.57 g/mol
Identifiers
CAS Registry Number
58546-55-7
SMILES
CC=C(C)C(=O)OC1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)CC(C)C1(C)O
InChI Key
BKGUPIVDQHHVMV-UHFFFAOYSA-N
InChI
InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3
Names and Synonyms
- Schisantherin B Common Name
- 2-Butenoic acid, 2-methyl-, (5S,6S,7S,13aS)-5,6,7,8-tetrahydro-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl ester, (2Z)- Synonym
- 2-Butenoic acid, 2-methyl-, 5,6,7,8-tetrahydro-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethylbenzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-5-yl ester, stereoisomer Synonym
- Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole, 2-butenoic acid deriv. Synonym
- Gomisin B Synonym
- Wuweizi ester B Synonym
- Schisantherin B Synonym
- Schizantherin B Synonym
- Angeloygomisin Q Synonym
- (-)-Schisantherin B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 514.57 g/mol | CAS Common Chemistry |
| 514.5710000000004 g/mol | RDKit | |
| 514.571 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C=2C=C(OC)C(OC)=C(OC)C2C3=C(OC)C=4OCOC4C=C3CC(C)C1(O)C)C(=CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BKGUPIVDQHHVMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Schisantherin B | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 101.91000000000003 Ų | RDKit |
| 101.91 Ų | RDKit | |
| LogP | 4.610400000000005 | RDKit |
| 4.6104 | RDKit | |
| 4.78 | chempirical lib | |
| Molar Refractivity | 135.96479999999997 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4643 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 514.220282668 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 514.57 g/mol. Edit any field — others recompute live.
