(1aS,7aS,7bS)-1,1,4-trimethyl-7-methylidene-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulene
PubChem CID: 12152396
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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 | CC1CCC2CCCC3CC3C12 |
| Np Classifier Class | Aromadendrane sesquiterpenoids |
| Deep Smiles | C=CCCC=CC)CC[C@H][C@@H][C@@H]%107)C3C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCCC3CC3C12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1aS,7aS,7bS)-1,1,4-trimethyl-7-methylidene-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22 |
| Scaffold Graph Node Bond Level | C=C1CCC2=CCCC3CC3C12 |
| Inchi Key | OBPKUBNSEKJPHY-IHRRRGAJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | aromadendra-1(10),4 (15)-diene, aromadendra-1(10),4(15)-diene |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=C(C)C |
| Compound Name | (1aS,7aS,7bS)-1,1,4-trimethyl-7-methylidene-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[e]azulene |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h12-14H,2,5-8H2,1,3-4H3/t12-,13-,14-/m0/s1 |
| Smiles | CC1=C2CCC(=C)[C@@H]2[C@@H]3[C@@H](C3(C)C)CC1 |
| 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 Anthriscus Nemorosa (Plant) Rel Props:Reference:https://doi.org/10.1016/j.sajb.2019.07.031