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Molecule
6-[(2R)-2,3-Dihydroxy-3-Methylbutyl]-5,7-Dimethoxy-2H-1-Benzopyran-2-One
CAS: 483-90-9 · C16H20O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 483-90-9
- Molecular Formula
- C16H20O6
- Molecular Mass
- 308.33 g/mol
Identifiers
CAS Registry Number
483-90-9
SMILES
COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)O
InChI Key
GLWPLQBQHWYKRK-CYBMUJFWSA-N
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
Names and Synonyms
- 6-[(2R)-2,3-Dihydroxy-3-Methylbutyl]-5,7-Dimethoxy-2H-1-Benzopyran-2-One Synonym
- 2H-1-Benzopyran-2-one, 6-[(2R)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxy- Synonym
- Coumarin, 6-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxy- Synonym
- Toddalolactone Synonym
- 2H-1-Benzopyran-2-one, 6-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxy-, (R)- Synonym
- 6-[(2R)-2,3-Dihydroxy-3-methylbutyl]-5,7-dimethoxy-2H-1-benzopyran-2-one Synonym
- (+)-Toddalolactone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.33 g/mol | CAS Common Chemistry |
| 308.33000000000004 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 |
| 89.13 Ų | RDKit | |
| 85.22 Ų | chempirical lib | |
| LogP | 1.4844999999999997 | RDKit |
| 1.4845 | RDKit | |
| Molar Refractivity | 81.59660000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 308.12598836 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 308.33 g/mol. Edit any field — others recompute live.
