2(1H)-Naphthalenone, 4a,5,6,7,8,8a-hexahydro-7alpha-isopropyl-4abeta,8abeta-dimethyl-
PubChem CID: 549685
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| Compound Synonyms | DTXSID30880711, 2(1H)-Naphthalenone, 4a,5,6,7,8,8a-hexahydro-7.alpha.-isopropyl-4a.beta.,8a.beta.-dimethyl-, 17408-66-1, 2(1H)-Naphthalenone, 4a,5,6,7,8,8a-hexahydro-7alpha-isopropyl-4abeta,8abeta-dimethyl-, ZAASYBLGJDURHX-UHFFFAOYSA-N, DTXCID501022074, NS00096116, 7-Isopropyl-4a,8a-dimethyl-4a,5,6,7,8,8a-hexahydro-2(1H)-naphthalenone # |
|---|---|
| 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 | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | O=CC=CCCC6)C)CCCC6))CC)C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 328.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4a,8a-dimethyl-7-propan-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | O=C1C=CC2CCCCC2C1 |
| Inchi Key | ZAASYBLGJDURHX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2(1h)-naphthalenone,4a,5,6,7,8,8a-hexahydro-7.alpha.-isopropyl-4a.beta.,8a.beta.-dimethyl- |
| Esol Class | Soluble |
| Functional Groups | CC=CC(C)=O |
| Compound Name | 2(1H)-Naphthalenone, 4a,5,6,7,8,8a-hexahydro-7alpha-isopropyl-4abeta,8abeta-dimethyl- |
| 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/c1-11(2)12-5-7-14(3)8-6-13(16)10-15(14,4)9-12/h6,8,11-12H,5,7,9-10H2,1-4H3 |
| Smiles | CC(C)C1CCC2(C=CC(=O)CC2(C1)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 Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1431152