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6-[(2R)-2,3-Dihydroxy-3-Methylbutyl]-5,7-Dimethoxy-2H-1-Benzopyran-2-One
CAS: 483-90-9 | C16H20O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
483-90-9
Molecular Formula:
C16H20O6
Molecular Mass:
308.33 g/mol
Names and Synonyms:
6-[(2R)-2,3-Dihydroxy-3-Methylbutyl]-5,7-Dimethoxy-2H-1-Benzopyran-2-One
2H-1-Benzopyran-2-one, 6-[(2R)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxy-
Coumarin, 6-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxy-
Toddalolactone
2H-1-Benzopyran-2-one, 6-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxy-, (R)-
6-[(2R)-2,3-Dihydroxy-3-methylbutyl]-5,7-dimethoxy-2H-1-benzopyran-2-one
(+)-Toddalolactone
Identifiers:
SMILES:
COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)O
InChI:
InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-11(20-3)8-12-9(15(10)21-4)5-6-14(18)22-12/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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6
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3
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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 |
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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 | 308.33 g/mol | CAS Common Chemistry |
| 308.33000000000004 g/mol | RDKit | |
| 308.12598836 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2=CC(OC)=C(C(OC)=C2C=C1)CC(O)C(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-11(20-3)8-12-9(15(10)21-4)5-6-14(18)22-12/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GLWPLQBQHWYKRK-CYBMUJFWSA-N | CAS Common Chemistry |
| Name | 6-[(2R)-2,3-Dihydroxy-3-methylbutyl]-5,7-dimethoxy-2H-1-benzopyran-2-one | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 89.13000000000001 Ų | RDKit |
| LogP | 1.4844999999999997 | RDKit |
| Molar Refractivity | 81.59660000000002 | RDKit |
