3,3'-Dihydroxy-5-methoxy-2,5',6-tris-(p-hydroxybenzyl)bibenzyl
PubChem CID: 87579595
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| Compound Synonyms | SCHEMBL3814594, 3,3'-dihydroxy-5-methoxy-2,5' ,6-tris-(p-hydroxybenzyl)bibenzyl |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 769.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[2-[3-hydroxy-5-[(4-hydroxyphenyl)methyl]phenyl]ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C36H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHCPQTZTSCKOLR-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.074 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.153 |
| Compound Name | 3,3'-Dihydroxy-5-methoxy-2,5',6-tris-(p-hydroxybenzyl)bibenzyl |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 562.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.30007582857143 |
| Inchi | InChI=1S/C36H34O6/c1-42-36-22-35(41)33(20-24-4-11-29(38)12-5-24)32(34(36)21-25-6-13-30(39)14-7-25)15-8-26-17-27(19-31(40)18-26)16-23-2-9-28(37)10-3-23/h2-7,9-14,17-19,22,37-41H,8,15-16,20-21H2,1H3 |
| Smiles | COC1=C(C(=C(C(=C1)O)CC2=CC=C(C=C2)O)CCC3=CC(=CC(=C3)O)CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Lungshengensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients