(6S)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-9-carboxylic acid
PubChem CID: 13648247
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| Compound Synonyms | 74042-14-1 |
|---|---|
| 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 | CC1CCCCC12CCCCC2 |
| Np Classifier Class | Chamigrane sesquiterpenoids |
| Deep Smiles | OC=O)C=CC[C@]CC6))C=C)CCCC6C)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCC12CCCCC2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6S)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-9-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C=C1CCCCC12CC=CCC2 |
| Inchi Key | TYVCBWCQQAMFRG-HNNXBMFYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | beta-chamigrenic acid |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C(C)C(=O)O |
| Compound Name | (6S)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-9-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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O2/c1-11-5-4-8-14(2,3)15(11)9-6-12(7-10-15)13(16)17/h6H,1,4-5,7-10H2,2-3H3,(H,16,17)/t15-/m0/s1 |
| Smiles | CC1(CCCC(=C)[C@]12CCC(=CC2)C(=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 Juniperus Recurva (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Juniperus Squamata (Plant) Rel Props:Reference:ISBN:9788185042138