4-[[5-[2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-1-benzofuran-5-yl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol
PubChem CID: 101890595
Connections displayed (default: 10).
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| Topological Polar Surface Area | 131.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 769.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[[5-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-1-benzofuran-5-yl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C30H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIGPOXXWELYOSW-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.398 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.097 |
| Compound Name | 4-[[5-[2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-1-benzofuran-5-yl]-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 536.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.20773893846154 |
| Inchi | InChI=1S/C30H32O9/c1-35-25-9-16(4-6-23(25)33)8-19-15-38-28(21(19)13-31)18-10-20-22(14-32)29(39-30(20)27(12-18)37-3)17-5-7-24(34)26(11-17)36-2/h4-7,9-12,19,21,28,31-34H,8,13-15H2,1-3H3 |
| Smiles | COC1=CC(=CC2=C1OC(=C2CO)C3=CC(=C(C=C3)O)OC)C4C(C(CO4)CC5=CC(=C(C=C5)O)OC)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients