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Molecule
Morusin
CAS: 62596-29-6 · C25H24O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62596-29-6
- Molecular Formula
- C25H24O6
- Molecular Mass
- 420.46 g/mol
Identifiers
CAS Registry Number
62596-29-6
SMILES
CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3
InChI Key
XFFOMNJIDRDDLQ-UHFFFAOYSA-N
InChI
InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3
Names and Synonyms
- Morusin Synonym
- 4H,8H-Benzo[1,2-b:3,4-b′]dipyran-4-one, 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methyl-2-buten-1-yl)- Synonym
- 4H,8H-Benzo[1,2-b:3,4-b′]dipyran-4-one, 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methyl-2-butenyl)- Synonym
- 2-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methyl-2-buten-1-yl)-4H,8H-benzo[1,2-b:3,4-b′]dipyran-4-one Synonym
- Morusin Synonym
- Mulberrochromene Synonym
- NSC 649220 Synonym
- 2-(2,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 420.46 g/mol | CAS Common Chemistry |
| 420.4610000000002 g/mol | RDKit | |
| 420.461 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=C(O)C=C3OC(C=CC3=C2OC(C=4C=CC(O)=CC4O)=C1CC=C(C)C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XFFOMNJIDRDDLQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 232-235 °C | CAS Common Chemistry |
| Name | Morusin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 100.13000000000001 Ų | RDKit |
| 100.13 Ų | RDKit | |
| 96.22 Ų | chempirical lib | |
| LogP | 5.269700000000006 | RDKit |
| 5.2697 | RDKit | |
| Molar Refractivity | 119.79040000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.24 | RDKit |
| Exact Mass | 420.1572884879999 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 |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 420.46 g/mol. Edit any field — others recompute live.
