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Molecule
Herbacetin 3,8-O-Diglucoside
CAS: 99224-12-1 · C27H30O17
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99224-12-1
- Molecular Formula
- C27H30O17
- Molecular Mass
- 626.52 g/mol
Identifiers
CAS Registry Number
99224-12-1
SMILES
O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12
InChI Key
VMOKZQAQPBUNRW-PXJYGDGDSA-N
InChI
InChI=1S/C27H30O17/c28-6-12-15(33)18(36)20(38)26(40-12)43-23-11(32)5-10(31)14-17(35)25(22(42-24(14)23)8-1-3-9(30)4-2-8)44-27-21(39)19(37)16(34)13(7-29)41-27/h1-5,12-13,15-16,18-21,26-34,36-39H,6-7H2/t12-,13-,15-,16-,18+,19+,20-,21-,26+,27+/m1/s1
Names and Synonyms
- Herbacetin 3,8-O-Diglucoside Systematic Name
- 4H-1-Benzopyran-4-one, 3,8-bis(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)- Synonym
- 3,8-Bis(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one Synonym
- Herbacetin 3,8-O-diglucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 626.52 g/mol | CAS Common Chemistry |
| 626.5200000000004 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C(OC4OC(CO)C(O)C(O)C4O)=C(O)C=C(O)C13)C=5C=CC(O)=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C27H30O17/c28-6-12-15(33)18(36)20(38)26(40-12)43-23-11(32)5-10(31)14-17(35)25(22(42-24(14)23)8-1-3-9(30)4-2-8)44-27-21(39)19(37)16(34)13(7-29)41-27/h1-5,12-13,15-16,18-21,26-34,36-39H,6-7H2/t12-,13-,15-,16-,18+,19+,20-,21-,26+,27+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VMOKZQAQPBUNRW-PXJYGDGDSA-N | CAS Common Chemistry |
| Name | Herbacetin 3,8-O-diglucoside | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 17 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 289.65999999999997 Ų | RDKit |
| 289.66 Ų | RDKit | |
| 285.75 Ų | chempirical lib | |
| LogP | -3.065799999999999 | RDKit |
| -3.0658 | RDKit | |
| Molar Refractivity | 141.70479999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 626.1482994999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 626.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C27H30O17.
