Virolane
PubChem CID: 21722171
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| Compound Synonyms | Virolane, 2-[3-(1,3-benzodioxol-5-yl)propyl]-5-methoxyphenol, 2-(3-(1,3-benzodioxol-5-yl)propyl)-5-methoxyphenol, 41365-30-4, CHEMBL4086047 |
|---|---|
| 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 | C1CCC(CCCC2CCC3CCCC3C2)CC1 |
| Deep Smiles | COcccccc6)O))CCCcccccc6)OCO5 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCC(CCCC2CCC3OCOC3C2)CC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 322.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3-(1,3-benzodioxol-5-yl)propyl]-5-methoxyphenol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18O4 |
| Scaffold Graph Node Bond Level | c1ccc(CCCc2ccc3c(c2)OCO3)cc1 |
| Inchi Key | NJMMBJPOBWRSGZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | virolane |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cO, cOC |
| Compound Name | Virolane |
| Exact Mass | 286.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 286.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H18O4/c1-19-14-7-6-13(15(18)10-14)4-2-3-12-5-8-16-17(9-12)21-11-20-16/h5-10,18H,2-4,11H2,1H3 |
| Smiles | COC1=CC(=C(C=C1)CCCC2=CC3=C(C=C2)OCO3)O |
| 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:ISBN:9770972795006