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Molecule
Schisantherin A
CAS: 58546-56-8 · C30H32O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58546-56-8
- Molecular Formula
- C30H32O9
- Molecular Mass
- 536.58 g/mol
Identifiers
CAS Registry Number
58546-56-8
SMILES
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)(O)C2OC(=O)c1ccccc1
InChI Key
UFCGDBKFOKKVAC-UHFFFAOYSA-N
InChI
InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3
Names and Synonyms
- Schisantherin A Common Name
- Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole-5,6-diol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 5-benzoate, (5S,6S,7S,13aS)- Synonym
- Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole-5,6-diol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 5-benzoate, stereoisomer Synonym
- Gomisin C Synonym
- Wuweizi ester A Synonym
- Schisantherin A Synonym
- Schizantherin A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 536.58 g/mol | CAS Common Chemistry |
| 536.5770000000003 g/mol | RDKit | |
| 536.577 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=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UFCGDBKFOKKVAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-123 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | Schisantherin A | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 101.91000000000003 Ų | RDKit |
| 101.91 Ų | RDKit | |
| LogP | 4.9580000000000055 | RDKit |
| 4.958 | RDKit | |
| 4.6 | chempirical lib | |
| Molar Refractivity | 142.2992999999999 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3667 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 536.2046326039999 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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40
20
0 ppm
| 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 = 536.58 g/mol. Edit any field — others recompute live.
