(3S,3aS,8aR)-3-hydroxy-3-methyl-8-methylidene-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
PubChem CID: 14543198
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| Compound Synonyms | Isoprocurcumenol, 102130-90-5, SCHEMBL23532286, AKOS040761906, FS-7854, HY-113599 |
|---|---|
| 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 | CC1CC(C)C2CCCC2CC1C |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | C=CCC=O)C=CC)C))C[C@H][C@H]7CC[C@]5C)O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2CCCC2C(C)CC1O |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,3aS,8aR)-3-hydroxy-3-methyl-8-methylidene-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C=C1CC2CCCC2C(=C)CC1=O |
| Inchi Key | ITIGZFMSPAFZAE-WHOFXGATSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | isoprocurcumenol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)C(C)=C(C)C, CO |
| Compound Name | (3S,3aS,8aR)-3-hydroxy-3-methyl-8-methylidene-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h11,13,17H,3,5-8H2,1-2,4H3/t11-,13-,15-/m0/s1 |
| Smiles | CC(=C1C[C@H]2[C@@H](CC[C@]2(C)O)C(=C)CC1=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 Curcuma Longa (Plant) Rel Props:Reference:ISBN:9788185042114