(4R,7aS)-1,7a-Dimethyl-4-(prop-1-en-2-yl)octahydro-1H-1,4-methanoindene
PubChem CID: 1268122
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| Compound Synonyms | Alloisolongifolene, 87064-18-4, DTXSID60746770, (1S,2S,6R,8S)-2,8-dimethyl-6-prop-1-en-2-yltricyclo[4.4.0.02,8]decane, (4R,7aS)-1,7a-Dimethyl-4-(prop-1-en-2-yl)octahydro-1H-1,4-methanoindene, MTBNHGFRLZSOTC-AJNGGQMLSA-N, DTXCID401031436 |
|---|---|
| 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 | C1CC2CC3CCC2C3C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CC=C)[C@@]CCC[C@][C@@H]6CC[C@]5C%10)C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC3CCC2C3C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,6R,8S)-2,8-dimethyl-6-prop-1-en-2-yltricyclo[4.4.0.02,8]decane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1CC2CC3CCC2C3C1 |
| Inchi Key | MTBNHGFRLZSOTC-AJNGGQMLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | allo-isolongifolene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C |
| Compound Name | (4R,7aS)-1,7a-Dimethyl-4-(prop-1-en-2-yl)octahydro-1H-1,4-methanoindene |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Gi Absorption | False |
| 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/C15H24/c1-11(2)15-8-5-7-14(4)12(15)6-9-13(14,3)10-15/h12H,1,5-10H2,2-4H3/t12-,13-,14-,15-/m0/s1 |
| Smiles | CC(=C)[C@@]12CCC[C@]3([C@@H]1CC[C@]3(C2)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 Nigella Sativa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1866