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Nodakenin
CAS: 495-31-8 | C20H24O9
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
495-31-8
Molecular Formula:
C20H24O9
Molecular Mass:
408.40 g/mol
Names and Synonyms:
Nodakenin
7H-Furo[3,2-g][1]benzopyran-7-one, 2-[1-(β-D-glucopyranosyloxy)-1-methylethyl]-2,3-dihydro-, (2R)-
Nodakenin
7H-Furo[3,2-g][1]benzopyran-7-one, 2-[1-(β-D-glucopyranosyloxy)-1-methylethyl]-2,3-dihydro-, (R)-
(2R)-2-[1-(β-D-Glucopyranosyloxy)-1-methylethyl]-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-7-one
Nodakenetin, β-D-glucopyranoside
(+)-Marmesinin
Identifiers:
SMILES:
CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1
InChI:
InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1
Key Properties
Melting Point
218 °C (decomp)
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 | 408.40 g/mol | CAS Common Chemistry |
| 408.40300000000025 g/mol | RDKit | |
| 408.14203234799993 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C3OC(CC3=CC2C=C1)C(OC4OC(CO)C(O)C(O)C4O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HXCGUCZXPFBNRD-DNLMCPORSA-N | CAS Common Chemistry |
| Melting Point | 218 °C (decomp) | CAS Common Chemistry |
| Name | Nodakenin | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 138.82000000000002 Ų | RDKit |
| LogP | -0.30839999999999956 | RDKit |
| Molar Refractivity | 99.53520000000002 | RDKit |
