Back to Search
Molecule
2-(2,4-Dihydroxyphenyl)-5-Hydroxy-3-(3-Hydroxy-3-Methylbutyl)-8,8-Dimethyl-4H,8H-Benzo[1,2-B:3,4-B′]Dipyran-4-One
CAS: 62949-93-3 · C25H26O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 62949-93-3
- Molecular Formula
- C25H26O7
- Molecular Mass
- 438.48 g/mol
Identifiers
CAS Registry Number
62949-93-3
SMILES
CC(C)(O)CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3
InChI Key
AFOKZNPZDXHDHD-UHFFFAOYSA-N
InChI
InChI=1S/C25H26O7/c1-24(2,30)9-7-16-21(29)20-18(28)12-19-15(8-10-25(3,4)32-19)23(20)31-22(16)14-6-5-13(26)11-17(14)27/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3
Names and Synonyms
- 2-(2,4-Dihydroxyphenyl)-5-Hydroxy-3-(3-Hydroxy-3-Methylbutyl)-8,8-Dimethyl-4H,8H-Benzo[1,2-B:3,4-B′]Dipyran-4-One Systematic Name
- 4H,8H-Benzo[1,2-b:3,4-b′]dipyran-4-one, 2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl- Synonym
- 2-(2,4-Dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b′]dipyran-4-one Synonym
- Morusinol Synonym
- Oxydihydromorusin Synonym
- 2-(2,4-Dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 438.48 g/mol | CAS Common Chemistry |
| 438.4760000000003 g/mol | RDKit | |
| 438.476 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=C(O)C=C3OC(C=CC3=C2OC(C=4C=CC(O)=CC4O)=C1CCC(O)(C)C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H26O7/c1-24(2,30)9-7-16-21(29)20-18(28)12-19-15(8-10-25(3,4)32-19)23(20)31-22(16)14-6-5-13(26)11-17(14)27/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AFOKZNPZDXHDHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 213-214 °C | CAS Common Chemistry |
| Name | 2-(2,4-Dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b′]dipyran-4-one | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 120.36 Ų | RDKit |
| 116.45 Ų | chempirical lib | |
| LogP | 4.464500000000003 | RDKit |
| 4.4645 | RDKit | |
| Molar Refractivity | 121.27420000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.32 | RDKit |
| Exact Mass | 438.1678531719999 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 = 438.48 g/mol. Edit any field — others recompute live.
