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Molecule
Neomangiferin
CAS: 64809-67-2 · C25H28O16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64809-67-2
- Molecular Formula
- C25H28O16
- Molecular Mass
- 584.48 g/mol
Identifiers
CAS Registry Number
64809-67-2
SMILES
O=c1c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChI Key
VUWOVGXVRYBSGI-IRXABLMPSA-N
InChI
InChI=1S/C25H28O16/c26-4-12-17(31)20(34)22(36)24(39-12)14-8(29)3-11-15(19(14)33)16(30)6-1-10(7(28)2-9(6)38-11)40-25-23(37)21(35)18(32)13(5-27)41-25/h1-3,12-13,17-18,20-29,31-37H,4-5H2/t12-,13-,17-,18-,20+,21+,22-,23-,24+,25-/m1/s1
Names and Synonyms
- Neomangiferin Synonym
- 2-β-D-Glucopyranosyl-7-(β-D-glucopyranosyloxy)-1,3,6-trihydroxy-9H-xanthen-9-one Synonym
- Neomangiferin Synonym
- 7-O-Glucopyranosylmangiferin Synonym
- 9H-Xanthen-9-one, 2-β-D-glucopyranosyl-7-(β-D-glucopyranosyloxy)-1,3,6-trihydroxy- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 584.48 g/mol | CAS Common Chemistry |
| 584.4830000000004 g/mol | RDKit | |
| 584.483 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C2OC4=CC(O)=C(C(O)=C14)C5OC(CO)C(O)C(O)C5O | CAS Common Chemistry |
| InChI | InChI=1S/C25H28O16/c26-4-12-17(31)20(34)22(36)24(39-12)14-8(29)3-11-15(19(14)33)16(30)6-1-10(7(28)2-9(6)38-11)40-25-23(37)21(35)18(32)13(5-27)41-25/h1-3,12-13,17-18,20-29,31-37H,4-5H2/t12-,13-,17-,18-,20+,21+,22-,23-,24+,25-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VUWOVGXVRYBSGI-IRXABLMPSA-N | CAS Common Chemistry |
| Name | Neomangiferin | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 280.42999999999995 Ų | RDKit |
| 280.43 Ų | RDKit | |
| 276.52 Ų | chempirical lib | |
| LogP | -3.2433999999999994 | RDKit |
| -3.2434 | RDKit | |
| Molar Refractivity | 132.09980000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.48 | RDKit |
| Exact Mass | 584.1377348159999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 584.48 g/mol. Edit any field — others recompute live.
