(1aR,4R,7S,7aS,7bS)-1,1,7,7b-tetramethyl-2,4,5,6,7,7a-hexahydro-1aH-cyclopropa[a]naphthalen-4-ol
PubChem CID: 102117208
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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 | C1CCC2C(C1)CCC1CC12 |
| Np Classifier Class | Aristolane sesquiterpenoids |
| Deep Smiles | C[C@H]CC[C@H]C=CC[C@H][C@][C@H]%106)C)C3C)C)))))))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CC12 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1aR,4R,7S,7aS,7bS)-1,1,7,7b-tetramethyl-2,4,5,6,7,7a-hexahydro-1aH-cyclopropa[a]naphthalen-4-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CC2C1 |
| Inchi Key | ZPFFJIJBTBCRAA-VQUITAKWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 9-aristolen-1α-ol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | (1aR,4R,7S,7aS,7bS)-1,1,7,7b-tetramethyl-2,4,5,6,7,7a-hexahydro-1aH-cyclopropa[a]naphthalen-4-ol |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-9-5-7-11(16)10-6-8-12-14(2,3)15(12,4)13(9)10/h6,9,11-13,16H,5,7-8H2,1-4H3/t9-,11+,12+,13+,15-/m0/s1 |
| Smiles | C[C@H]1CC[C@H](C2=CC[C@H]3[C@@]([C@H]12)(C3(C)C)C)O |
| 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 Helichrysum Odoratissimum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698235