4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethyl-butyl]-1,2-dimethoxy-benzene
PubChem CID: 515707
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| Compound Synonyms | SCHEMBL10060164, 4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethyl-butyl]-1,2-dimethoxy-benzene, meso-1,4-bis(3,4-Dimethoxyphenyl)-(2R,3S)-dimethylbutane tetra-O-methylnor-dihydroguaiaretic acid, tetra-O-methyl-NDGA |
|---|---|
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C22H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ORQFDHFZSMXRLM-HZPDHXFCSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -5.46 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.689 |
| Compound Name | 4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethyl-butyl]-1,2-dimethoxy-benzene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.344402061538462 |
| Inchi | InChI=1S/C22H30O4/c1-15(11-17-7-9-19(23-3)21(13-17)25-5)16(2)12-18-8-10-20(24-4)22(14-18)26-6/h7-10,13-16H,11-12H2,1-6H3/t15-,16-/m1/s1 |
| Smiles | C[C@H](CC1=CC(=C(C=C1)OC)OC)[C@H](C)CC2=CC(=C(C=C2)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sargentodoxa Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients