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Molecule
Malabaricone C
CAS: 63335-25-1 · C21H26O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63335-25-1
- Molecular Formula
- C21H26O5
- Molecular Mass
- 358.43 g/mol
Identifiers
CAS Registry Number
63335-25-1
SMILES
O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O
InChI Key
HCOZRFYGIFMIEX-UHFFFAOYSA-N
InChI
InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2
Names and Synonyms
- Malabaricone C Common Name
- 1-Nonanone, 1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)- Synonym
- 1-(2,6-Dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)-1-nonanone Synonym
- Malabaricone C Synonym
- NSC 287968 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.43 g/mol | CAS Common Chemistry |
| 358.4340000000001 g/mol | RDKit | |
| 358.434 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C(O)=CC=CC1O)CCCCCCCCC2=CC=C(O)C(O)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HCOZRFYGIFMIEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122-124 °C | CAS Common Chemistry |
| Name | Malabaricone C | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 97.99000000000001 Ų | RDKit |
| 97.99 Ų | RDKit | |
| LogP | 4.665100000000006 | RDKit |
| 4.6651 | RDKit | |
| Molar Refractivity | 99.89670000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.381 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 358.178023932 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
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MW = 358.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H26O5.
