(1R,5R,6S,7S,8S)-7-(3,4-dimethoxyphenyl)-8-hydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID: 101715614
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC1C(C1CCCCC1)C2 |
| Np Classifier Class | Neolignans |
| Deep Smiles | C=CC[C@@]C=COC))C=O)[C@@H][C@@H]6O))[C@H][C@@H]7C))cccccc6)OC)))OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC1CCC2CC1C(C1CCCCC1)C2 |
| Classyfire Subclass | Methoxybenzenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,5R,6S,7S,8S)-7-(3,4-dimethoxyphenyl)-8-hydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CC1C(c1ccccc1)C2 |
| Inchi Key | WHHWCIFCUMPODM-VSTITZPBSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | piperol b |
| Esol Class | Soluble |
| Functional Groups | C=CC, CO, COC(=CC)C(C)=O, cOC |
| Compound Name | (1R,5R,6S,7S,8S)-7-(3,4-dimethoxyphenyl)-8-hydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one |
| Exact Mass | 358.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H26O5/c1-6-9-21-11-16(26-5)19(22)18(20(21)23)17(12(21)2)13-7-8-14(24-3)15(10-13)25-4/h6-8,10-12,17-18,20,23H,1,9H2,2-5H3/t12-,17+,18-,20-,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@@H]2[C@@H]([C@]1(C=C(C2=O)OC)CC=C)O)C3=CC(=C(C=C3)OC)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Piper Betle (Plant) Rel Props:Reference:ISBN:9788172363130