Himachalol
PubChem CID: 121536
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| Compound Synonyms | Himachalol, 1891-45-8, (+)-2-Himachalen-7-ol, (4aR,5R,9aS)-2,5,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol, 2,4a,5,6,7,8,9,9a-Octahydro-3,5,5,9-tetramethyl-1H-benzocyclohepten-9-ol, 2,4a-beta,5,6,7,8,9,9a-beta-Octahydro-3,5,5,9-beta-tetramethyl-1H-benzocyclohepten-9-ol, CHEBI:5719, SCHEMBL2854768, 11alpha-himachal-4-en-11-ol, DTXSID70940424, LMPR0103480003, 1H-Benzocyclohepten-9-ol, 2,4a-beta,5,6,7,8,9,9a-beta-octahydro-3,5,5,9-beta-tetramethyl-, C09682, Q27106868, 3,5,5,9-Tetramethyl-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-9-ol |
|---|---|
| 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 | C1CCC2CCCCC2CC1 |
| Np Classifier Class | Himachalane sesquiterpenoids |
| Deep Smiles | CC=C[C@H][C@@H]CC6))[C@]C)O)CCCC7C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aR,5R,9aS)-2,5,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1=CC2CCCCCC2CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBAMLNIPVMLTSQ-VNHYZAJKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.086 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.266 |
| Synonyms | (-himachalol, himachalol |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CO |
| Compound Name | Himachalol |
| Prediction Hob Swissadme | 0.0 |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4174064 |
| Inchi | InChI=1S/C15H26O/c1-11-6-7-12-13(10-11)14(2,3)8-5-9-15(12,4)16/h10,12-13,16H,5-9H2,1-4H3/t12-,13+,15-/m1/s1 |
| Smiles | CC1=C[C@H]2[C@@H](CC1)[C@](CCCC2(C)C)(C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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