4-[(2R,5S)-5-(hydroxymethyl)-4-(4-hydroxyphenyl)-2,5-dihydrofuran-2-yl]phenol
PubChem CID: 101461988
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC(C3CCCCC3)C2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | OC[C@H]O[C@H]C=C5cccccc6))O)))))))cccccc6))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCC(C2COC(C3CCCCC3)C2)CC1 |
| Classyfire Subclass | 1-hydroxy-2-unsubstituted benzenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 365.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(2R,5S)-5-(hydroxymethyl)-4-(4-hydroxyphenyl)-2,5-dihydrofuran-2-yl]phenol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H16O4 |
| Scaffold Graph Node Bond Level | C1=C(c2ccccc2)COC1c1ccccc1 |
| Inchi Key | JTAOIOJXOYUGRH-IAGOWNOFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | cryptoresinol |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cC(C)=CC, cO |
| Compound Name | 4-[(2R,5S)-5-(hydroxymethyl)-4-(4-hydroxyphenyl)-2,5-dihydrofuran-2-yl]phenol |
| Exact Mass | 284.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 284.31 |
| 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/C17H16O4/c18-10-17-15(11-1-5-13(19)6-2-11)9-16(21-17)12-3-7-14(20)8-4-12/h1-9,16-20H,10H2/t16-,17-/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@H]2C=C([C@H](O2)CO)C3=CC=C(C=C3)O)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 Araucaria Angustifolia (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Cryptomeria Japonica (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042138