18-Hydroxymanool
PubChem CID: 349315
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| Compound Synonyms | 18-Hydroxymanool, TORULOSOL, 1438-65-9, 5-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol, NSC 408969, 8(17)14-Labdadiene-13,18-diol - Picea sitchensis (sitka spruce), NSC408969, DTXSID90325173, IERFAZQCIAZODG-UHFFFAOYSA-N, STL438111, AKOS000731877, AKOS030482708, NSC-408969, Labda-8(20),14-diene-13,19-diol, XA170622, Q67880118, 1-Naphthalenepropanol, .alpha.-ethenyldecahydro-5-(hydroxymethyl)-.alpha.,5,8a-trimethyl-2-methylene-, [1S-[1.alpha.(S*),4a.beta.,5.alpha.,8a.alpha.]]-, 1-Naphthalenepropanol, .alpha.-ethenyldecahydro-5-(hydroxymethyl)-a,5,8a-trimethyl-2-methylene-, (.alpha.R,1S,4aR,5S,8aR)-, 5-[5-(Hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]-3-methyl-1-penten-3-ol #, 5-[5-(HYDROXYMETHYL)-5,8A-DIMETHYL-2-METHYLIDENE-HEXAHYDRO-1H-NAPHTHALEN-1-YL]-3-METHYLPENT-1-EN-3-OL, 5-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol |
|---|---|
| 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 | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | C=CCCCCC=C)CCCC6C)CCCC6C)CO))))))))))))))O)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H34O2 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1 |
| Inchi Key | IERFAZQCIAZODG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | torulosol |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, C=CC, CO |
| Compound Name | 18-Hydroxymanool |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| 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/C20H34O2/c1-6-19(4,22)13-10-16-15(2)8-9-17-18(3,14-21)11-7-12-20(16,17)5/h6,16-17,21-22H,1-2,7-14H2,3-5H3 |
| Smiles | CC1(CCCC2(C1CCC(=C)C2CCC(C)(C=C)O)C)CO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cupressus Funebris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001 - 2. Outgoing r'ship
FOUND_INto/from Cupressus Sempervirens (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001