4-[(2S,3R,4R,5S)-5-[4-[2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl]-3,4-dimethyl-tetrahydrofuran-2-yl]-2-methoxy-phenol
PubChem CID: 49774775
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| Compound Synonyms | SAUCERNEOL C, 4-[(2S,3R,4R,5S)-5-[4-[2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl]-3,4-dimethyl-tetrahydrofuran-2-yl]-2-methoxy-phenol |
|---|---|
| Topological Polar Surface Area | 95.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(2S,3R,4R,5S)-5-[4-[1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C30H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMGPHVNMUKHTQE-QWINLJBDSA-N |
| Fcsp3 | 0.4 |
| Logs | -5.063 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.553 |
| Compound Name | 4-[(2S,3R,4R,5S)-5-[4-[2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-methyl-ethoxy]-3-methoxy-phenyl]-3,4-dimethyl-tetrahydrofuran-2-yl]-2-methoxy-phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 522.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.147109115789475 |
| Inchi | InChI=1S/C30H34O8/c1-16-17(2)30(38-29(16)20-6-9-22(31)25(13-20)33-4)21-8-11-24(26(14-21)34-5)37-18(3)28(32)19-7-10-23-27(12-19)36-15-35-23/h6-14,16-18,28-32H,15H2,1-5H3/t16-,17-,18?,28?,29+,30+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC(C)C(C4=CC5=C(C=C4)OCO5)O)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients