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Molecule
8-Deoxygartanin
CAS: 33390-41-9 · C23H24O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33390-41-9
- Molecular Formula
- C23H24O5
- Molecular Mass
- 380.44 g/mol
Identifiers
CAS Registry Number
33390-41-9
SMILES
CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)cccc3c(=O)c2c1O
InChI Key
GVQOVMKBYJKZSY-UHFFFAOYSA-N
InChI
InChI=1S/C23H24O5/c1-12(2)8-10-14-19(25)16(11-9-13(3)4)23-18(20(14)26)21(27)15-6-5-7-17(24)22(15)28-23/h5-9,24-26H,10-11H2,1-4H3
Names and Synonyms
- 8-Deoxygartanin Systematic Name
- 9H-Xanthen-9-one, 1,3,5-trihydroxy-2,4-bis(3-methyl-2-buten-1-yl)- Synonym
- 9H-Xanthen-9-one, 1,3,5-trihydroxy-2,4-bis(3-methyl-2-butenyl)- Synonym
- Xanthen-9-one, 1,3,5-trihydroxy-2,4-bis(3-methyl-2-butenyl)- Synonym
- 1,3,5-Trihydroxy-2,4-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one Synonym
- 8-Deoxygartanin Synonym
- 1,3,5-Trihydroxy-2,4-bis(3-methyl-2-butenyl)xanthone Synonym
- 8-Desoxygartanin Synonym
- NSC 692944 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.44 g/mol | CAS Common Chemistry |
| 380.4400000000001 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=C(O)C2OC3=C1C(O)=C(C(O)=C3CC=C(C)C)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H24O5/c1-12(2)8-10-14-19(25)16(11-9-13(3)4)23-18(20(14)26)21(27)15-6-5-7-17(24)22(15)28-23/h5-9,24-26H,10-11H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GVQOVMKBYJKZSY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165-167 °C | CAS Common Chemistry |
| Name | 8-Deoxygartanin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 90.90000000000002 Ų | RDKit |
| 90.9 Ų | RDKit | |
| 86.99 Ų | chempirical lib | |
| LogP | 5.080400000000006 | RDKit |
| 5.0804 | RDKit | |
| Molar Refractivity | 111.25440000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2609 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 380.1623738679999 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.
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MW = 380.44 g/mol. Edit any field — others recompute live.
