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Molecule
Prim-O-Glucosylcimifugin
CAS: 80681-45-4 · C22H28O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80681-45-4
- Molecular Formula
- C22H28O11
- Molecular Mass
- 468.46 g/mol
Identifiers
CAS Registry Number
80681-45-4
SMILES
COc1c2c(cc3oc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)c13)O[C@H](C(C)(C)O)C2
InChI Key
XIUVHOSBSDYXRG-UVTAEQIVSA-N
InChI
InChI=1S/C22H28O11/c1-22(2,28)15-5-10-12(32-15)6-13-16(20(10)29-3)11(24)4-9(31-13)8-30-21-19(27)18(26)17(25)14(7-23)33-21/h4,6,14-15,17-19,21,23,25-28H,5,7-8H2,1-3H3/t14-,15+,17-,18+,19-,21-/m1/s1
Names and Synonyms
- Prim-O-Glucosylcimifugin Synonym
- 5H-Furo[3,2-g][1]benzopyran-5-one, 7-[(β-D-glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-, (2S)- Synonym
- 5H-Furo[3,2-g][1]benzopyran-5-one, 7-[(β-D-glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-, (S)- Synonym
- (2S)-7-[(β-D-Glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-5H-furo[3,2-g][1]benzopyran-5-one Synonym
- prim-O-Glucosylcimifugin Synonym
- Cimicifuga glycoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 468.46 g/mol | CAS Common Chemistry |
| 468.4550000000002 g/mol | RDKit | |
| 468.455 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC=2C=C3OC(CC3=C(OC)C12)C(O)(C)C)COC4OC(CO)C(O)C(O)C4O | CAS Common Chemistry |
| InChI | InChI=1S/C22H28O11/c1-22(2,28)15-5-10-12(32-15)6-13-16(20(10)29-3)11(24)4-9(31-13)8-30-21-19(27)18(26)17(25)14(7-23)33-21/h4,6,14-15,17-19,21,23,25-28H,5,7-8H2,1-3H3/t14-,15+,17-,18+,19-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XIUVHOSBSDYXRG-UVTAEQIVSA-N | CAS Common Chemistry |
| Melting Point | 132-133 °C @ Solvent: Chloroform, Methanol | CAS Common Chemistry |
| Name | prim-O-Glucosylcimifugin | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 168.28 Ų | RDKit |
| 164.37 Ų | chempirical lib | |
| LogP | -0.8075000000000008 | RDKit |
| -0.8075 | RDKit | |
| Molar Refractivity | 112.01000000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5909 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 468.1631617159999 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 = 468.46 g/mol. Edit any field — others recompute live.
