(2R,2'S,5S,5'S)-5'-Ethenylhexahydro-2,5'-dimethyl-5-(1-methylethenyl)[2,2'-bifuran]-3(2H)-one
PubChem CID: 102505325
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| Compound Synonyms | 147663-93-2, (2R,2'S,5S,5'S)-5'-Ethenylhexahydro-2,5'-dimethyl-5-(1-methylethenyl)(2,2'-bifuran)-3(2H)-one, (2R,2'S,5S,5'S)-5'-Ethenylhexahydro-2,5'-dimethyl-5-(1-methylethenyl)[2,2'-bifuran]-3(2H)-one, DTXSID201119317, (2R,2a(2)S,5S,5a(2)S)-5a(2)-Ethenylhexahydro-2,5a(2)-dimethyl-5-(1-methylethenyl)[2,2a(2)-bifuran]-3(2H)-one |
|---|---|
| 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 | CC1CCCC1C1CCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | C=C[C@]C)CC[C@H]O5)[C@@]C)O[C@@H]CC5=O)))C=C)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Dihydrofurans |
| Scaffold Graph Node Level | OC1CCOC1C1CCCO1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,5S)-2-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]-2-methyl-5-prop-1-en-2-yloxolan-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O3 |
| Scaffold Graph Node Bond Level | O=C1CCOC1C1CCCO1 |
| Inchi Key | LQWFUFMRXNEVLA-MHEUCROKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | laciniatafuranone h |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=CC, CC(C)=O, COC |
| Compound Name | (2R,2'S,5S,5'S)-5'-Ethenylhexahydro-2,5'-dimethyl-5-(1-methylethenyl)[2,2'-bifuran]-3(2H)-one |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O3/c1-6-14(4)8-7-13(18-14)15(5)12(16)9-11(17-15)10(2)3/h6,11,13H,1-2,7-9H2,3-5H3/t11-,13-,14+,15-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC(=O)[C@@](O1)(C)[C@@H]2CC[C@@](O2)(C)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 Artemisia Laciniata (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199709/10)12:5<315::aid-ffj662>3.0.co;2-q - 2. Outgoing r'ship
FOUND_INto/from Artemisia Persica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698002