Tricyclo[5.2.2.0(1,6)]undecan-3-ol, 2-methylene-6,8,8-trimethyl-
PubChem CID: 535346
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| Compound Synonyms | Tricyclo[5.2.2.0(1,6)]undecan-3-ol, 2-methylene-6,8,8-trimethyl-, WAAGDSRYOTWUKB-UHFFFAOYSA-N, 2-methylene-6,8,8-trimethyl-tricyclo[5.2.2.0(1,6)]undecan-3-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 | CC1CCCC2C3CCC12CC3 |
| Np Classifier Class | Clovane sesquiterpenoids |
| Deep Smiles | OCCCCCC6=C))CCC5CC6)C)C))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2C3CCC12CC3 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,8,8-trimethyl-2-methylidenetricyclo[5.2.2.01,6]undecan-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CCCC2C3CCC12CC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WAAGDSRYOTWUKB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.197 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.555 |
| Synonyms | 2-methylene-6,8,8-trimethyl-tricyclo[5.2.2.0(1,6)]undecan-3-ol, tricyclo[5.2.2.0(1,6)]undecan-3-ol, 2-methylene-6,8,8-trimethyl- |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | Tricyclo[5.2.2.0(1,6)]undecan-3-ol, 2-methylene-6,8,8-trimethyl- |
| 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 | -3.5120071999999998 |
| Inchi | InChI=1S/C15H24O/c1-10-11(16)5-7-14(4)12-6-8-15(10,14)9-13(12,2)3/h11-12,16H,1,5-9H2,2-4H3 |
| Smiles | CC1(CC23CCC1C2(CCC(C3=C)O)C)C |
| 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 Adenosma Indianum (Plant) Rel Props:Reference:https://doi.org/10.1155/2013/545760 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Torilis Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.831575