(1S,5S,9R)-9-Isopropyl-1-methyl-6-methylenespiro[4.5]decan-1-ol
PubChem CID: 14587119
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| Compound Synonyms | Spirojatamol, (+)-Spirojatamol, AEUBOEQPIBOTGP-UHFFFAOYSA-N, (1S,5S,9R)-9-Isopropyl-1-methyl-6-methylenespiro[4.5]decan-1-ol, Spiro[4.5]decan-1-ol, 1-methyl-6-methylene-9-(1-methylethyl)-, (1S,5S,9R)-, Spiro[4.5]decan-1-ol, 1-methyl-6-methylene-9-(1-methylethyl)-, [1S-[1.alpha.,5.beta.(S*)]]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC12CCCC2 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CCCCCC=C)CC6)CCCC5C)O))))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCC12CCCC2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 294.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyl-10-methylidene-7-propan-2-ylspiro[4.5]decan-4-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C=C1CCCCC12CCCC2 |
| Inchi Key | AEUBOEQPIBOTGP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | spirojatamol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | (1S,5S,9R)-9-Isopropyl-1-methyl-6-methylenespiro[4.5]decan-1-ol |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| 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/C15H26O/c1-11(2)13-7-6-12(3)15(10-13)9-5-8-14(15,4)16/h11,13,16H,3,5-10H2,1-2,4H3 |
| Smiles | CC(C)C1CCC(=C)C2(C1)CCCC2(C)O |
| 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 Nardostachys Jatamansi (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:ISBN:9788171360536