Back to Search
Molecule
1,3,6-Trigalloyl Glucose
CAS: 18483-17-5 · C27H24O18
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18483-17-5
- Molecular Formula
- C27H24O18
- Molecular Mass
- 636.47 g/mol
Identifiers
CAS Registry Number
18483-17-5
SMILES
O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChI Key
RNKMOGIPOMVCHO-SJMVAQJGSA-N
InChI
InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23+,27+/m1/s1
Names and Synonyms
- 1,3,6-Trigalloyl Glucose Systematic Name
- β-D-Glucopyranose, 1,3,6-tris(3,4,5-trihydroxybenzoate) Synonym
- Glucopyranose, 1,3,6-trigallate, β-D- Synonym
- 1,3,6-Tri-O-galloyl-β-D-glucose Synonym
- β-D-Glucopyranose 1,3,6-trigallate Synonym
- 1,3,6-Tri-O-galloyl-β-D-glucopyranose Synonym
- NSC 69861 Synonym
- 1,3,6-Tri-O-galloyl-β-glucospyranose Synonym
- NP 005114 Synonym
- 1,3,6-Tri-O-galloylglucose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 636.47 g/mol | CAS Common Chemistry |
| 636.4710000000002 g/mol | RDKit | |
| 636.471 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3,6-Trigalloyl_glucose | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1O)C4=CC(O)=C(O)C(O)=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23+,27+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RNKMOGIPOMVCHO-SJMVAQJGSA-N | CAS Common Chemistry |
| Melting Point | 227 °C | CAS Common Chemistry |
| Name | 1,3,6-Tri-O-galloyl-β-D-glucose | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 310.65999999999997 Ų | RDKit |
| 310.66 Ų | RDKit | |
| LogP | -0.2769000000000006 | RDKit |
| -0.2769 | RDKit | |
| Molar Refractivity | 139.8853 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 636.096263928 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
Convert
Quick conversion
MW = 636.47 g/mol. Edit any field — others recompute live.
