4-Methoxy-5-methyl-8-propan-2-yl-9-oxatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-3-ol
PubChem CID: 102134909
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC(C1)C1CCCCC21 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | COccC)cccc6O))CCCOC7CC7))CC)C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Tetralins |
| Scaffold Graph Node Level | C1CCC2C3CCC(CCO3)C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methoxy-5-methyl-8-propan-2-yl-9-oxatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H24O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)C1CCOC2CC1 |
| Inchi Key | UTJBCSFIHILPIC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | ancistroquinone |
| Esol Class | Soluble |
| Functional Groups | COC, cO, cOC |
| Compound Name | 4-Methoxy-5-methyl-8-propan-2-yl-9-oxatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-3-ol |
| Exact Mass | 276.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 276.4 |
| 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/C17H24O3/c1-10(2)17-7-5-12(6-8-20-17)14-13(17)9-11(3)16(19-4)15(14)18/h9-10,12,18H,5-8H2,1-4H3 |
| Smiles | CC1=CC2=C(C3CCC2(OCC3)C(C)C)C(=C1OC)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ancistrocladus Heyneanus (Plant) Rel Props:Reference:ISBN:9788172360481