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Gartanin
CAS: 33390-42-0 | C23H24O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33390-42-0
Molecular Formula:
C23H24O6
Molecular Mass:
396.44 g/mol
Names and Synonyms:
Gartanin
9H-Xanthen-9-one, 1,3,5,8-tetrahydroxy-2,4-bis(3-methyl-2-buten-1-yl)-
9H-Xanthen-9-one, 1,3,5,8-tetrahydroxy-2,4-bis(3-methyl-2-butenyl)-
Xanthen-9-one, 1,3,5,8-tetrahydroxy-2,4-bis(3-methyl-2-butenyl)-
1,3,5,8-Tetrahydroxy-2,4-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one
Gartanin
NSC 692946
1,3,5,8-Tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one
Identifiers:
SMILES:
CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O
InChI:
InChI=1S/C23H24O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-6,9-10,24-27H,7-8H2,1-4H3
Key Properties
Melting Point
166-168 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 396.44 g/mol | CAS Common Chemistry |
| 396.43900000000014 g/mol | RDKit | |
| 396.1572884879999 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C(O)=CC=C(O)C2OC3=C1C(O)=C(C(O)=C3CC=C(C)C)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H24O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-6,9-10,24-27H,7-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OJXQLGQIDIPMTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166-168 °C | CAS Common Chemistry |
| Name | Gartanin | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 111.13000000000001 Ų | RDKit |
| LogP | 4.786000000000007 | RDKit |
| Molar Refractivity | 112.91920000000005 | RDKit |
