(1aR,2S,4aS)-2,4a,8,8-tetramethyl-1a,3,4,5,6,7-hexahydro-1H-cyclopropa[j]naphthalen-2-ol
PubChem CID: 101696499
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC23CC2CCCC3C1 |
| Np Classifier Class | Thujopsane sesquiterpenoids |
| Deep Smiles | C[C@]O)CC[C@]C[C@H]6C3))CC)C)CCC6)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC23CC2CCCC3C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1aR,2S,4aS)-2,4a,8,8-tetramethyl-1a,3,4,5,6,7-hexahydro-1H-cyclopropa[j]naphthalen-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CCC23CC2CCCC3C1 |
| Inchi Key | YTLMZAPWDFQBAI-YMYGFNRBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | thujopsan-2alpha-ol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | (1aR,2S,4aS)-2,4a,8,8-tetramethyl-1a,3,4,5,6,7-hexahydro-1H-cyclopropa[j]naphthalen-2-ol |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O/c1-12(2)6-5-7-13(3)8-9-14(4,16)11-10-15(11,12)13/h11,16H,5-10H2,1-4H3/t11-,13-,14-,15?/m0/s1 |
| Smiles | C[C@@]12CCCC(C13C[C@H]3[C@@](CC2)(C)O)(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 Cryptomeria Japonica (Plant) Rel Props:Reference:ISBN:9788185042145