Isoacolamone
PubChem CID: 71587143
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| Compound Synonyms | Isoacolamone, UNII-G6Z260XW5R, G6Z260XW5R, 39012-15-2, DTXSID10192288, 1(2H)-NAPHTHALENONE, 3,4,4A,5,6,8A-HEXAHYDRO-4A,8-DIMETHYL-2-(1-METHYLETHYL)-, (2S,4AR,8AR)-, 1(2H)-NAPHTHALENONE, 3,4,4A,5,6,8A-HEXAHYDRO-4A,8-DIMETHYL-2-(1-METHYLETHYL)-, (2S-(2.ALPHA.,4A.ALPHA.,8A.BETA.))-, DTXCID20114779, CHEBI:195970, Q27278860, (2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one, 1(2H)-NAPHTHALENONE, 3,4,4A,5,6,8A-HEXAHYDRO-4A,8-DIMETHYL-2-(1-METHYLETHYL)-, (2S-(2ALPHA,4AALPHA,8ABETA))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CC=CCC[C@][C@H]6C=O)[C@@H]CC6))CC)C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CCCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | O=C1CCCC2CCC=CC12 |
| Inchi Key | OUIUORSUNABXEN-GZBFAFLISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isoacolamone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C |
| Compound Name | Isoacolamone |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| 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/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h6,10,12-13H,5,7-9H2,1-4H3/t12-,13+,15+/m0/s1 |
| Smiles | CC1=CCC[C@]2([C@H]1C(=O)[C@@H](CC2)C(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 Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163