Murolan-3,9(11)-diene-10-peroxy
PubChem CID: 536595
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| Compound Synonyms | Murolan-3,9(11)-diene-10-peroxy, DFHGJIJFSPSKJV-UHFFFAOYSA-N, 8-Isopropyl-5-methyl-2-methylene-1,2,3,4,4a,5,8,8a-octahydro-1-naphthalenyl hydroperoxide # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | OOCC=C)CCCC6CC=CC6C))))CC)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroperoxy-8-methyl-3-methylidene-5-propan-2-yl-2,4,4a,5,8,8a-hexahydro-1H-naphthalene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC=CCC2C1 |
| Inchi Key | DFHGJIJFSPSKJV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | murolan-3,9(11)-diene-10-peroxy |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=CC, COO |
| Compound Name | Murolan-3,9(11)-diene-10-peroxy |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O2/c1-9(2)12-7-5-10(3)13-8-6-11(4)15(17-16)14(12)13/h5,7,9-10,12-16H,4,6,8H2,1-3H3 |
| Smiles | CC1C=CC(C2C1CCC(=C)C2OO)C(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 Illicium Verum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644074