(4R)-2-[(5-hydroxy-6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]-4,5-dimethoxy-4-[(Z)-3-phenylprop-2-enyl]cyclohexa-2,5-dien-1-one
PubChem CID: 163028654
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| Topological Polar Surface Area | 78.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 926.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R)-2-[(5-hydroxy-6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]-4,5-dimethoxy-4-[(Z)-3-phenylprop-2-enyl]cyclohexa-2,5-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C33H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZBPQIOKLWLNNI-SOXGPWNCSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -6.125 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.294 |
| Compound Name | (4R)-2-[(5-hydroxy-6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]-4,5-dimethoxy-4-[(Z)-3-phenylprop-2-enyl]cyclohexa-2,5-dien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 522.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.82206293846154 |
| Inchi | InChI=1S/C33H30O6/c1-36-29-20-28-25(18-27(29)35)32(23-14-8-5-9-15-23)30(39-28)17-24-21-33(38-3,31(37-2)19-26(24)34)16-10-13-22-11-6-4-7-12-22/h4-15,18-21,35H,16-17H2,1-3H3/b13-10-/t33-/m1/s1 |
| Smiles | COC1=CC(=O)C(=C[C@@]1(C/C=C\C2=CC=CC=C2)OC)CC3=C(C4=CC(=C(C=C4O3)OC)O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients