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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
Names and Synonyms:
Phyllanthin
Benzene, 1,1′-[(2S,3S)-2,3-bis(methoxymethyl)-1,4-butanediyl]bis[3,4-dimethoxy-
Phyllanthin
Benzene, 1,1′-[2,3-bis(methoxymethyl)-1,4-butanediyl]bis[3,4-dimethoxy-, [S-(R*,R*)]-
Butane, 1,4-dimethoxy-2,3-diveratryl-, (2S,3S)-(+)-
1,1′-[(2S,3S)-2,3-Bis(methoxymethyl)-1,4-butanediyl]bis[3,4-dimethoxybenzene]
NSC 619043
Identifiers:
SMILES:
COC[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc1ccc(OC)c(OC)c1
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
Key Properties
Melting Point
167 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.53 g/mol | CAS Common Chemistry |
| 418.5300000000002 g/mol | RDKit | |
| 418.23553880799994 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 |
| LogP | 4.031400000000003 | RDKit |
| Molar Refractivity | 117.23200000000007 | RDKit |
