Back to Search
Schisantherin A
CAS: 58546-56-8 | C30H32O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58546-56-8
Molecular Formula:
C30H32O9
Molecular Mass:
536.58 g/mol
Names and Synonyms:
Schisantherin A
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)-
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
Gomisin C
Wuweizi ester A
Schisantherin A
Schizantherin A
Identifiers:
SMILES:
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)(O)C2OC(=O)c1ccccc1
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
Key Properties
Melting Point
120-123 °C @ Solvent: Ethyl acetate
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 | 536.58 g/mol | CAS Common Chemistry |
| 536.5770000000003 g/mol | RDKit | |
| 536.2046326039999 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 |
| LogP | 4.9580000000000055 | RDKit |
| Molar Refractivity | 142.2992999999999 | RDKit |
