(6R,7S,8S)-8-(1,3-benzodioxol-5-yl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID: 101289780
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| Compound Synonyms | FS-8539 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC(C3CCCC4CCCCC43)CC2C1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COcccC[C@@H]C)[C@@H][C@H]c6cc%10O))))cccccc6)OCO5)))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Aryltetralin lignans |
| Scaffold Graph Node Level | C1CCC2C(C1)CCCC2C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6R,7S,8S)-8-(1,3-benzodioxol-5-yl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H22O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCC2c1ccc2c(c1)OCO2 |
| Inchi Key | TVALHGLZOXCNTD-JGRMJRGVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | otobaphenol |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cO, cOC |
| Compound Name | (6R,7S,8S)-8-(1,3-benzodioxol-5-yl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol |
| Exact Mass | 326.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H22O4/c1-11-6-14-8-18(22-3)16(21)9-15(14)20(12(11)2)13-4-5-17-19(7-13)24-10-23-17/h4-5,7-9,11-12,20-21H,6,10H2,1-3H3/t11-,12+,20+/m1/s1 |
| Smiles | C[C@@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1C)C3=CC4=C(C=C3)OCO4)O)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 Myristica Fragrans (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16752372