(5S,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]deca-3,9-diene
PubChem CID: 11298626
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2(CC1)CCCC2 |
| Np Classifier Class | Acorane sesquiterpenoids |
| Deep Smiles | CC=C)C=C[C@]CC5))[C@H]C)CCC=C6C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | C1CCC2(CC1)CCCC2 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5S,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]deca-3,9-diene |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22 |
| Scaffold Graph Node Bond Level | C1=CC2(C=CCC2)CCC1 |
| Inchi Key | KEVTZKPBXQTBSV-HIFRSBDPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | alpha-vetispirene, α-vetispirene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C(C)=CC, CC=C(C)C |
| Compound Name | (5S,6R)-6,10-dimethyl-3-prop-1-en-2-ylspiro[4.5]deca-3,9-diene |
| Exact Mass | 202.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.172 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 202.33 |
| Gi Absorption | False |
| 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/C15H22/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,10,13H,1,5,7-9H2,2-4H3/t13-,15+/m1/s1 |
| Smiles | C[C@@H]1CCC=C([C@@]12CCC(=C2)C(=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 Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699129