(1S,4aR,5S,8R,8aS)-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1,8-diol
PubChem CID: 101254194
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CC=C[C@@H][C@@H][C@H]C6)O))[C@]C)O)CC[C@H]6CC)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4aR,5S,8R,8aS)-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1,8-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O2 |
| Scaffold Graph Node Bond Level | C1=CC2CCCCC2CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NFSPTLKYFUJAOU-YYFQZIEXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.549 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.398 |
| Synonyms | khusinodiol |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CO |
| Compound Name | (1S,4aR,5S,8R,8aS)-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8a-hexahydro-1H-naphthalene-1,8-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 238.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 238.37 |
| 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 |
| Esol | -2.7450002000000007 |
| Inchi | InChI=1S/C15H26O2/c1-9(2)11-5-6-15(4,17)14-12(11)7-10(3)8-13(14)16/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12-,13-,14-,15+/m0/s1 |
| Smiles | CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2[C@H](C1)O)(C)O)C(C)C |
| Nring | 2.0 |
| 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 Chrysopogon Zizanioides (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172362140; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Taiwania Cryptomerioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all