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Molecule
Garcinone C
CAS: 76996-27-5 · C23H26O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 76996-27-5
- Molecular Formula
- C23H26O7
- Molecular Mass
- 414.45 g/mol
Identifiers
CAS Registry Number
76996-27-5
SMILES
CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CCC(C)(C)O)c3c(=O)c2c1O
InChI Key
HLOCLVMUASBDDP-UHFFFAOYSA-N
InChI
InChI=1S/C23H26O7/c1-11(2)5-6-12-14(24)9-17-19(21(12)27)22(28)18-13(7-8-23(3,4)29)20(26)15(25)10-16(18)30-17/h5,9-10,24-27,29H,6-8H2,1-4H3
Names and Synonyms
- Garcinone C Synonym
- 9H-Xanthen-9-one, 1,3,6,7-tetrahydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methyl-2-buten-1-yl)- Synonym
- 9H-Xanthen-9-one, 1,3,6,7-tetrahydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methyl-2-butenyl)- Synonym
- 1,3,6,7-Tetrahydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methyl-2-buten-1-yl)-9H-xanthen-9-one Synonym
- Garcinone C Synonym
- 1,3,6,7-Tetrahydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-enyl)xanthen-9-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.45 g/mol | CAS Common Chemistry |
| 414.45400000000024 g/mol | RDKit | |
| 414.454 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=C(O)C(=C(O)C=C2OC3=CC(O)=C(O)C(=C13)CCC(O)(C)C)CC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H26O7/c1-11(2)5-6-12-14(24)9-17-19(21(12)27)22(28)18-13(7-8-23(3,4)29)20(26)15(25)10-16(18)30-17/h5,9-10,24-27,29H,6-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HLOCLVMUASBDDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Garcinone C | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 131.36 Ų | RDKit |
| 127.45 Ų | chempirical lib | |
| LogP | 3.9808000000000043 | RDKit |
| 3.9808 | RDKit | |
| 3.65 | chempirical lib | |
| Molar Refractivity | 114.40300000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3478 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 414.1678531719999 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
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| Shift (ppm) | DEPT | Assignment |
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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 = 414.45 g/mol. Edit any field — others recompute live.
