Back to Search
Molecule
(-)-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
Identifiers
CAS Registry Number
2035-15-6
SMILES
Oc1ccc2c(c1)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4
InChI Key
HUKSJTUUSUGIDC-ZBEGNZNMSA-N
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
Names and Synonyms
- (-)-Maackiain Synonym
- 6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6a,12a-dihydro-, (6aR,12aR)- Synonym
- Maackiain Synonym
- 6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6aα,12aα-dihydro-, (-)- Synonym
- 6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6a,12a-dihydro-, (6aR-cis)- Synonym
- (6aR,12aR)-6a,12a-Dihydro-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-ol Synonym
- Inermin Synonym
- (-)-Maackiain Synonym
- Trifolirhizin aglycone Synonym
- Maackiaine Synonym
- Inermine Synonym
- l-Maackiain Synonym
- (-)-(6aR,12aR)-maackiain Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.27 g/mol | CAS Common Chemistry |
| 284.26700000000005 g/mol | RDKit | |
| 284.267 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 |
| 57.15 Ų | RDKit | |
| LogP | 2.7306 | RDKit |
| Molar Refractivity | 72.27680000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 284.068473484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 284.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O5.
