Tetracyclo[6.3.2.0(2,5).0(1,8)]tridecan-9-ol, 4,4-dimethyl-
PubChem CID: 585744
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| Compound Synonyms | Tetracyclo[6.3.2.0(2,5).0(1,8)]tridecan-9-ol, 4,4-dimethyl-, DFBIFSIVSFAGEV-UHFFFAOYSA-N, 4,4-dimethyl-tetracyclo[6.3.2.0(2,5).0(1,8)]tridecan-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 | C1CC23CCC4CCC4C2(C1)CC3 |
| Np Classifier Class | Clovane sesquiterpenoids |
| Deep Smiles | OCCCCC5CCCC6CC4C)C)))))))CC4 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CC23CCC4CCC4C2(C1)CC3 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,4-dimethyltetracyclo[6.3.2.01,8.02,5]tridecan-9-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1CC23CCC4CCC4C2(C1)CC3 |
| Inchi Key | DFBIFSIVSFAGEV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | tetracyclo[6.3.2.0(2,5).0(1,8)]tridecan-9-ol, 4,4-dimethyl-, tetracyclo[6.3.2.0(2,5).0(1,8)]tridecan-9-ol,4,4-dimethyl- |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | Tetracyclo[6.3.2.0(2,5).0(1,8)]tridecan-9-ol, 4,4-dimethyl- |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-13(2)9-11-10(13)3-5-15-8-7-14(11,15)6-4-12(15)16/h10-12,16H,3-9H2,1-2H3 |
| Smiles | CC1(CC2C1CCC34C2(CCC3O)CC4)C |
| 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 Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1431152 - 2. Outgoing r'ship
FOUND_INto/from Solanum Erianthum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644065 - 3. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1287011