Naphtho(1,2-c)furan-1(3H)-one, 4,5,5a,6,7,8,9,9a-octahydro-6,6,9a-trimethyl-, trans-
PubChem CID: 6451304
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| Compound Synonyms | Isodrimenin, (+)-Isodrimenin, 1684-54-4, 4,5,5a,6,7,8,9,9a-Octahydro-6,6,9a-trimethylnaphtho(1,2-c)furan-1(3H)-one trans-, Naphtho(1,2-c)furan-1(3H)-one, 4,5,5a,6,7,8,9,9a-octahydro-6,6,9a-trimethyl-, trans-, MEGPFBRAROUGQD-NHYWBVRUSA-, DTXSID30168561, InChI=1/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h11H,4-9H2,1-3H3/t11-,15-/m0/s1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCCC3C12 |
| Np Classifier Class | Drimane sesquiterpenoids |
| Deep Smiles | O=COCC=C5[C@@]C)CCCC[C@@H]6CC%10)))C)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1OCC2CCC3CCCCC3C21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-benzo[g][2]benzofuran-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | O=C1OCC2=C1C1CCCCC1CC2 |
| Inchi Key | MEGPFBRAROUGQD-NHYWBVRUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | isodrimenin |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C(=O)OC1 |
| Compound Name | Naphtho(1,2-c)furan-1(3H)-one, 4,5,5a,6,7,8,9,9a-octahydro-6,6,9a-trimethyl-, trans- |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| 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/C15H22O2/c1-14(2)7-4-8-15(3)11(14)6-5-10-9-17-13(16)12(10)15/h11H,4-9H2,1-3H3/t11-,15-/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CCC3=C2C(=O)OC3)(C)C |
| 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 Persicaria Hydropiper (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1779