Back to Search
(-)-Maackiain
CAS: 2035-15-6 | C16H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2035-15-6
Molecular Formula:
C16H12O5
Molecular Mass:
284.27 g/mol
Names and Synonyms:
(-)-Maackiain
6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6a,12a-dihydro-, (6aR,12aR)-
Maackiain
6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6aα,12aα-dihydro-, (-)-
6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6a,12a-dihydro-, (6aR-cis)-
(6aR,12aR)-6a,12a-Dihydro-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-ol
Inermin
(-)-Maackiain
Trifolirhizin aglycone
Maackiaine
Inermine
l-Maackiain
(-)-(6aR,12aR)-maackiain
Identifiers:
SMILES:
Oc1ccc2c(c1)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4
InChI:
InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1
Key Properties
Melting Point
178.5-179.0 °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 | 284.27 g/mol | CAS Common Chemistry |
| 284.26700000000005 g/mol | RDKit | |
| 284.068473484 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C2C(OCC3C4=CC=5OCOC5C=C4OC23)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HUKSJTUUSUGIDC-ZBEGNZNMSA-N | CAS Common Chemistry |
| Melting Point | 178.5-179.0 °C | CAS Common Chemistry |
| Name | (-)-Maackiain | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.150000000000006 Ų | RDKit |
| LogP | 2.7306 | RDKit |
| Molar Refractivity | 72.27680000000004 | RDKit |
