(1S,8R)-3,7,11,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodeca-2,6-diene
PubChem CID: 101966999
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC23CCCC(CC2C1)C3 |
| Np Classifier Class | Himachalane sesquiterpenoids |
| Deep Smiles | CC=C[C@]C=C[C@H]O5)CCC7C)C)))))C))CC6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Oxanes |
| Scaffold Graph Node Level | C1CCC23CCCC(CC2C1)O3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,8R)-3,7,11,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodeca-2,6-diene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C1=CC23CCCC(C=C2CC1)O3 |
| Inchi Key | HBZPFOFGXNILSW-UKRRQHHQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | oxidohimachalene |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC(C)=CC, COC |
| Compound Name | (1S,8R)-3,7,11,11-tetramethyl-12-oxatricyclo[6.3.1.01,6]dodeca-2,6-diene |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O/c1-10-5-6-12-11(2)13-7-8-14(3,4)15(12,9-10)16-13/h9,13H,5-8H2,1-4H3/t13-,15-/m1/s1 |
| Smiles | CC1=C[C@]23C(=C([C@H](O2)CCC3(C)C)C)CC1 |
| 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 Cedrus Deodara (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Cedrus Libani (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712210