(1S,4S,5S,8R,11R)-4,7,7,11-tetramethyl-6-oxatricyclo[6.3.0.01,5]undecan-5-ol
PubChem CID: 101670394
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3CCCC23C1 |
| Np Classifier Class | Acorane sesquiterpenoids |
| Deep Smiles | C[C@@H]CC[C@@H][C@]5CC[C@@H][C@]5O)OC8C)C))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Tetrahydrofurans |
| Scaffold Graph Node Level | C1CC2COC3CCCC23C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 325.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4S,5S,8R,11R)-4,7,7,11-tetramethyl-6-oxatricyclo[6.3.0.01,5]undecan-5-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H24O2 |
| Scaffold Graph Node Bond Level | C1CC2COC3CCCC23C1 |
| Inchi Key | GRRIYLFQXHZWQR-BDWDCIJZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | bakerol |
| Esol Class | Soluble |
| Functional Groups | CO[C@](C)(C)O |
| Compound Name | (1S,4S,5S,8R,11R)-4,7,7,11-tetramethyl-6-oxatricyclo[6.3.0.01,5]undecan-5-ol |
| Exact Mass | 224.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 224.34 |
| 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/C14H24O2/c1-9-5-6-11-12(3,4)16-14(15)10(2)7-8-13(9,11)14/h9-11,15H,5-8H2,1-4H3/t9-,10+,11+,13+,14+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@]13CC[C@@H]([C@@]3(OC2(C)C)O)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 Chamaecyparis Obtusa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1685 - 2. Outgoing r'ship
FOUND_INto/from Cunninghamia Lanceolata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1685 - 3. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662588