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Molecule
Phyllanthin
CAS: 10351-88-9 · C24H34O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10351-88-9
- Molecular Formula
- C24H34O6
- Molecular Mass
- 418.53 g/mol
Identifiers
CAS Registry Number
10351-88-9
SMILES
COC[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc1ccc(OC)c(OC)c1
InChI Key
KFLQGJQSLUYUBF-WOJBJXKFSA-N
InChI
InChI=1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m1/s1
Names and Synonyms
- Phyllanthin Synonym
- Benzene, 1,1′-[(2S,3S)-2,3-bis(methoxymethyl)-1,4-butanediyl]bis[3,4-dimethoxy- Synonym
- Phyllanthin Synonym
- Benzene, 1,1′-[2,3-bis(methoxymethyl)-1,4-butanediyl]bis[3,4-dimethoxy-, [S-(R*,R*)]- Synonym
- Butane, 1,4-dimethoxy-2,3-diveratryl-, (2S,3S)-(+)- Synonym
- 1,1′-[(2S,3S)-2,3-Bis(methoxymethyl)-1,4-butanediyl]bis[3,4-dimethoxybenzene] Synonym
- NSC 619043 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.53 g/mol | CAS Common Chemistry |
| 418.5300000000002 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(C=C1OC)CC(COC)C(COC)CC2=CC=C(OC)C(OC)=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KFLQGJQSLUYUBF-WOJBJXKFSA-N | CAS Common Chemistry |
| Melting Point | 167 °C (decomp) | CAS Common Chemistry |
| Name | Phyllanthin | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.38000000000001 Ų | RDKit |
| 55.38 Ų | RDKit | |
| LogP | 4.031400000000003 | RDKit |
| 4.0314 | RDKit | |
| Molar Refractivity | 117.23200000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 418.23553880799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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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.
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MW = 418.53 g/mol. Edit any field — others recompute live.
