4-[5-[4-[1-(3,4-Dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
PubChem CID: 73199957
Connections displayed (default: 10).
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| Compound Synonyms | Saucerneol, 88497-86-3, NDA49786 |
|---|---|
| Topological Polar Surface Area | 95.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenol |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C31H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PMOZJIPBLSZHEA-UHFFFAOYSA-N |
| Fcsp3 | 0.4193548387096774 |
| Logs | -5.078 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.931 |
| Compound Name | 4-[5-[4-[1-(3,4-Dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 538.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.187487861538463 |
| Inchi | InChI=1S/C31H38O8/c1-17-18(2)31(39-30(17)21-8-11-23(32)26(15-21)35-5)22-10-13-25(28(16-22)37-7)38-19(3)29(33)20-9-12-24(34-4)27(14-20)36-6/h8-19,29-33H,1-7H3 |
| Smiles | CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC(C)C(C4=CC(=C(C=C4)OC)OC)O)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients