(1R,4S,5R)-1,5-dimethyl-4-(2-methylprop-1-enyl)-2,3,4,5,6,7-hexahydro-1H-indene
PubChem CID: 101131094
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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 | C1CCC2CCCC2C1 |
| Np Classifier Class | Pacifigorgiane sesquiterpenoids |
| Deep Smiles | CC=C[C@@H][C@H]C)CCC=C6CC[C@H]5C)))))))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 302.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4S,5R)-1,5-dimethyl-4-(2-methylprop-1-enyl)-2,3,4,5,6,7-hexahydro-1H-indene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1CCC2=C(C1)CCC2 |
| Inchi Key | VGMZAEHYZOQRSK-LALPHHSUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (-)-pacifigorgia-1(6),10-diene |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC(C)=CC |
| Compound Name | (1R,4S,5R)-1,5-dimethyl-4-(2-methylprop-1-enyl)-2,3,4,5,6,7-hexahydro-1H-indene |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24/c1-10(2)9-15-12(4)5-7-13-11(3)6-8-14(13)15/h9,11-12,15H,5-8H2,1-4H3/t11-,12-,15-/m1/s1 |
| Smiles | C[C@@H]1CCC2=C([C@@H]1C=C(C)C)CC[C@H]2C |
| 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 Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699524