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Molecule
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
Identifiers
CAS Registry Number
33390-42-0
SMILES
CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O
InChI Key
OJXQLGQIDIPMTE-UHFFFAOYSA-N
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
Names and Synonyms
- Gartanin Common Name
- 9H-Xanthen-9-one, 1,3,5,8-tetrahydroxy-2,4-bis(3-methyl-2-buten-1-yl)- Synonym
- 9H-Xanthen-9-one, 1,3,5,8-tetrahydroxy-2,4-bis(3-methyl-2-butenyl)- Synonym
- Xanthen-9-one, 1,3,5,8-tetrahydroxy-2,4-bis(3-methyl-2-butenyl)- Synonym
- 1,3,5,8-Tetrahydroxy-2,4-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one Synonym
- Gartanin Synonym
- NSC 692946 Synonym
- 1,3,5,8-Tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 396.44 g/mol | CAS Common Chemistry |
| 396.43900000000014 g/mol | RDKit | |
| 396.439 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 |
| 111.13 Ų | RDKit | |
| 107.22 Ų | chempirical lib | |
| LogP | 4.786000000000007 | RDKit |
| 4.786 | RDKit | |
| Molar Refractivity | 112.91920000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2609 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 396.1572884879999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 396.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H24O6.
