(3R,3aR,6R,8aS)-7,7-Dimethyl-8-methylideneoctahydro-1H-3a,6-methanoazulene-3-carboxylic acid
PubChem CID: 71359006
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| Compound Synonyms | 22387-77-5, DTXSID60782895, (3R,3aR,6R,8aS)-7,7-Dimethyl-8-methylideneoctahydro-1H-3a,6-methanoazulene-3-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3(CCCC13)C2 |
| Np Classifier Class | Zizaane sesquiterpenoids |
| Deep Smiles | OC=O)[C@@H]CC[C@H][C@]5CC[C@H]C5)CC7=C))C)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2CCC3(CCCC13)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 396.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C=C1CC2CCC3(CCCC13)C2 |
| Inchi Key | IJGMVUXEZUEDJR-MCYUEQNJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | epizizanoic acid |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)O |
| Compound Name | (3R,3aR,6R,8aS)-7,7-Dimethyl-8-methylideneoctahydro-1H-3a,6-methanoazulene-3-carboxylic acid |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| 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/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10-12H,1,4-8H2,2-3H3,(H,16,17)/t10-,11-,12+,15-/m1/s1 |
| Smiles | CC1([C@@H]2CC[C@@]3(C2)[C@@H](C1=C)CC[C@H]3C(=O)O)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:ISBN:9788171360536; ISBN:9788185042053; ISBN:9788185042084