(7R,8S)-8-(4-Hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-7,8-dihydronaphthalen-2-ol
PubChem CID: 14655081
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (+)-Myrisfragransin, XPWUEOIRZVEGJK-UHFFFAOYSA-N, trans-1,2-Dihydrodehydroguaiaretic acid, (+)-trans-1,2-Dihydrodehydroguaiaretic acid, (7R,8S)-8-(4-Hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-7,8-dihydronaphthalen-2-ol, 2-Naphthalenol, 7,8-dihydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-, (7R,8S)-rel-(+)-, 2-Naphthalenol, 7,8-dihydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-, trans-(+)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | COcccC=CC)CCc6cc%10O))))cccccc6)OC)))O))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Aryltetralin lignans |
| Scaffold Graph Node Level | C1CCC(C2CCCC3CCCCC32)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-7,8-dihydronaphthalen-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H22O4 |
| Scaffold Graph Node Bond Level | C1=Cc2ccccc2C(c2ccccc2)C1 |
| Inchi Key | XPWUEOIRZVEGJK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (+)-myrisfragransin |
| Esol Class | Moderately soluble |
| Functional Groups | cC=C(C)C, cO, cOC |
| Compound Name | (7R,8S)-8-(4-Hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-7,8-dihydronaphthalen-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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H22O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-10,12,20-22H,1-4H3 |
| Smiles | CC1C(C2=CC(=C(C=C2C=C1C)OC)O)C3=CC(=C(C=C3)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://doi.org/10.15482/usda.adc/1239279