Naphthalene, 1,2,3,4,4a,5,6,7-octahydro-1,4a-dimethyl-7-(1-methylethenyl)-, (1S,4aR,7R)-
PubChem CID: 91704179
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| Compound Synonyms | Selina-5,11-diene, MZWGOWHEHPSPES-UHFFFAOYSA-N, (1S,4aR,7R)-1,4a-Dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene, Naphthalene, 1,2,3,4,4a,5,6,7-octahydro-1,4a-dimethyl-7-(1-methylethenyl)-, (1S,4aR,7R)-, Naphthalene, 1,2,3,4,4a,5,6,7-octahydro-1,4a-dimethyl-7-(1-methylethenyl)-, [1S-(1.alpha.,4a.alpha.,7.alpha.)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CC=C)CCCCC=C6)CC)CCC6)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2CCC1 |
| Inchi Key | MZWGOWHEHPSPES-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | selina-5,11-diene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C(C)C |
| Compound Name | Naphthalene, 1,2,3,4,4a,5,6,7-octahydro-1,4a-dimethyl-7-(1-methylethenyl)-, (1S,4aR,7R)- |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Gi Absorption | False |
| 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/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10,12-13H,1,5-9H2,2-4H3 |
| Smiles | CC1CCCC2(C1=CC(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 Kyllinga Odorata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699120 - 2. Outgoing r'ship
FOUND_INto/from Satureja Hortensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643381