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Molecule
Phillyrin
CAS: 487-41-2 · C27H34O11
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 487-41-2
- Molecular Formula
- C27H34O11
- Molecular Mass
- 534.56 g/mol
Identifiers
CAS Registry Number
487-41-2
SMILES
COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC
InChI Key
KFFCKOBAHMGTMW-LGQRSHAYSA-N
InChI
InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3/t15-,16-,21+,22+,23-,24+,25-,26+,27+/m0/s1
Names and Synonyms
- Phillyrin Synonym
- β-D-Glucopyranoside, 4-[(1S,3aR,4R,6aR)-4-(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl Synonym
- Phillyrin Synonym
- Phyllyrin Synonym
- β-D-Glucopyranoside, 4-[4-(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl, [1S-(1α,3aα,4β,6aα)]- Synonym
- 1H,3H-Furo[3,4-c]furan, β-D-glucopyranoside deriv. Synonym
- 4-[(1S,3aR,4R,6aR)-4-(3,4-Dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2-methoxyphenyl β-D-glucopyranoside Synonym
- Phillyroside Synonym
- Phillygenin β-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 534.56 g/mol | CAS Common Chemistry |
| 534.5580000000002 g/mol | RDKit | |
| 534.558 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phillyrin | CAS Common Chemistry |
| Canonical SMILES | OCC1OC(OC2=CC=C(C=C2OC)C3OCC4C(OCC34)C5=CC=C(OC)C(OC)=C5)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C27H34O11/c1-32-17-6-4-13(8-19(17)33-2)25-15-11-36-26(16(15)12-35-25)14-5-7-18(20(9-14)34-3)37-27-24(31)23(30)22(29)21(10-28)38-27/h4-9,15-16,21-31H,10-12H2,1-3H3/t15-,16-,21+,22+,23-,24+,25-,26+,27+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KFFCKOBAHMGTMW-LGQRSHAYSA-N | CAS Common Chemistry |
| Melting Point | 166-168 °C | CAS Common Chemistry |
| Name | Phillyrin | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 145.53 Ų | RDKit |
| LogP | 0.9662999999999995 | RDKit |
| 0.9663 | RDKit | |
| Molar Refractivity | 131.3012 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 534.2101119079998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 534.56 g/mol. Edit any field — others recompute live.
