Mullilam diol
PubChem CID: 5326310
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| Compound Synonyms | Mullilam diol, 36150-04-6, (1s,2s,4s)-p-menthane-1,2,4-triol, p-menthane-1,2,4-triol, (1S,2S,4S)-1-methyl-4-propan-2-ylcyclohexane-1,2,4-triol, (1S,2S,4S)-4-Isopropyl-1-methylcyclohexane-1,2,4-triol, CHEBI:207978, RKROZYQLIWCOBD-GUBZILKMSA-N, (1S,2S,4S)-Trihydroxy-p-menthane, AKOS032962328, FS-9804, CS-0023688, 4-isopropyl-1-methylcyclohexane-1,2,4-triol, p-Menthane-1,2,4-triol, (1S,2S,4S)-(+)-, 1,2,4-Cyclohexanetriol, 1-methyl-4-(1-methylethyl)-, (1S,2S,4S)-, 1,2,4-Cyclohexanetriol, 1-methyl-4-(1-methylethyl)-, [1S-(1.alpha.,2.beta.,4.beta.)]-, InChI=1/C10H20O3/c1-7(2)10(13)5-4-9(3,12)8(11)6-10/h7-8,11-13H,4-6H2,1-3H3/t8-,9-,10-/m0/s, rel-(1R,2R,4R)-1-Methyl-4-(1-methylethyl)-1,2,4-cyclohexanetriol, p-Menthane-1,2,4-triol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CC[C@]O)CC[C@][C@H]C6)O))C)O)))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 193.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2S,4S)-1-methyl-4-propan-2-ylcyclohexane-1,2,4-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O3 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | RKROZYQLIWCOBD-GUBZILKMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (1s,2s,4s)-trihydroxy-p-menthane, mullilam diol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | Mullilam diol |
| Exact Mass | 188.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 188.26 |
| 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 |
| Inchi | InChI=1S/C10H20O3/c1-7(2)10(13)5-4-9(3,12)8(11)6-10/h7-8,11-13H,4-6H2,1-3H3/t8-,9-,10-/m0/s1 |
| Smiles | CC(C)[C@@]1(CC[C@]([C@H](C1)O)(C)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:ISBN:9788172360818