1beta-Acetoxyfurano-3-eudesmene
PubChem CID: 91749465
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| Compound Synonyms | YXXLPORTKKMOGV-LSSJBHJESA-N, 1.beta.-acetoxyfurano-3-eudesmene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@H]CC=CC[C@@]6C)CCOC=CC5C9))C))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | C1CCC2CC3OCCC3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(8S,8aR)-3,5,8a-trimethyl-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H24O3 |
| Scaffold Graph Node Bond Level | C1=CC2CC3C=COC3CC2CC1 |
| Inchi Key | YXXLPORTKKMOGV-LSSJBHJESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1β-acetoxyfurano-3-eudesmene |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC1=COCC1, CC=C(C)C |
| Compound Name | 1beta-Acetoxyfurano-3-eudesmene |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H24O3/c1-10-5-6-16(20-12(3)18)17(4)8-15-13(7-14(10)17)11(2)9-19-15/h5,9,13-16H,6-8H2,1-4H3/t13?,14?,15?,16-,17+/m0/s1 |
| Smiles | CC1=CC[C@@H]([C@]2(C1CC3C(C2)OC=C3C)C)OC(=O)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 Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753 - 2. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753