(1aR,7S,7bS)-1,1,7,7a-tetramethyl-1a,2,3,5,6,7b-hexahydrocyclopropa[a]naphthalen-7-ol
PubChem CID: 6324867
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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, Aromadendrane sesquiterpenoids |
| Deep Smiles | CCC)[C@H][C@@H]3CC)C=CCC[C@]6C)O)))))CC6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 368.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1aR,7S,7bS)-1,1,7,7a-tetramethyl-1a,2,3,5,6,7b-hexahydrocyclopropa[a]naphthalen-7-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=C2CCC3CC3C2CCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNXZVLCOUSPZJD-JNZNFYPTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.663 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.741 |
| Synonyms | calarenol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | (1aR,7S,7bS)-1,1,7,7a-tetramethyl-1a,2,3,5,6,7b-hexahydrocyclopropa[a]naphthalen-7-ol |
| Prediction Hob Swissadme | 0.0 |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2537072 |
| Inchi | InChI=1S/C15H24O/c1-13(2)11-8-7-10-6-5-9-14(3,16)15(10,4)12(11)13/h6,11-12,16H,5,7-9H2,1-4H3/t11-,12+,14+,15?/m1/s1 |
| Smiles | C[C@@]1(CCC=C2C1([C@H]3[C@H](C3(C)C)CC2)C)O |
| Nring | 3.0 |
| 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 Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all