2-[[(3S,6S)-3,4-dimethoxy-6-[(Z)-3-phenylprop-2-enoxy]cyclohexa-1,4-dien-1-yl]methyl]-6-methoxy-3-phenyl-1-benzofuran-5-ol
PubChem CID: 163023742
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| Topological Polar Surface Area | 70.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 854.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[[(3S,6S)-3,4-dimethoxy-6-[(Z)-3-phenylprop-2-enoxy]cyclohexa-1,4-dien-1-yl]methyl]-6-methoxy-3-phenyl-1-benzofuran-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C33H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOANDIUCEFTPGJ-VMZOGYRZSA-N |
| Fcsp3 | 0.2121212121212121 |
| Logs | -4.909 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.052 |
| Compound Name | 2-[[(3S,6S)-3,4-dimethoxy-6-[(Z)-3-phenylprop-2-enoxy]cyclohexa-1,4-dien-1-yl]methyl]-6-methoxy-3-phenyl-1-benzofuran-5-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 524.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.6110621384615404 |
| Inchi | InChI=1S/C33H32O6/c1-35-29-21-28-25(19-26(29)34)33(23-14-8-5-9-15-23)32(39-28)18-24-17-30(36-2)31(37-3)20-27(24)38-16-10-13-22-11-6-4-7-12-22/h4-15,17,19-21,27,30,34H,16,18H2,1-3H3/b13-10-/t27-,30-/m0/s1 |
| Smiles | CO[C@H]1C=C([C@H](C=C1OC)OC/C=C\C2=CC=CC=C2)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