Bicyclo[3.1.1]hept-2-en-6-ol, 2,7,7-trimethyl-, (1S,5R,6R)-
PubChem CID: 10888100
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| Compound Synonyms | trans-Chrysanthenol, 38043-83-3, Bicyclo[3.1.1]hept-2-en-6-ol, 2,7,7-trimethyl-, (1S,5R,6R)-, DTXSID10447129, NS00094642 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC(C1)C2 |
| Np Classifier Class | Pinane monoterpenoids |
| Deep Smiles | CC=CC[C@H][C@H][C@@H]6C4C)C)))O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 215.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,5R,6R)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1=CC2CC(C1)C2 |
| Inchi Key | IRZWAJHUWGZMMT-DJLDLDEBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | trans-chrysanthenol |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Bicyclo[3.1.1]hept-2-en-6-ol, 2,7,7-trimethyl-, (1S,5R,6R)- |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9+/m0/s1 |
| Smiles | CC1=CC[C@H]2[C@H]([C@@H]1C2(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701140 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699976 - 3. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700174