Bicyclo[3.1.1]hept-2-en-6-ol, 2,7,7-trimethyl-, formate, (1R,5S,6S)-rel-
PubChem CID: 91710482
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| Compound Synonyms | cis-Chrysanthenyl formate, UUPONGFJZWADRE-UHFFFAOYSA-N, Bicyclo[3.1.1]hept-2-en-6-ol, 2,7,7-trimethyl-, 6-formate, (1R,5S,6S)-rel-, Bicyclo[3.1.1]hept-2-en-6-ol, 2,7,7-trimethyl-, formate, (1R,5S,6S)-rel- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC(C1)C2 |
| Np Classifier Class | Pinane monoterpenoids |
| Deep Smiles | O=COCCCC=CC6C6C)C)))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 265.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) formate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16O2 |
| Scaffold Graph Node Bond Level | C1=CC2CC(C1)C2 |
| Inchi Key | UUPONGFJZWADRE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cis-chrysanthenyl formate |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC=O |
| Compound Name | Bicyclo[3.1.1]hept-2-en-6-ol, 2,7,7-trimethyl-, formate, (1R,5S,6S)-rel- |
| Exact Mass | 180.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 180.24 |
| 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/C11H16O2/c1-7-4-5-8-10(13-6-12)9(7)11(8,2)3/h4,6,8-10H,5H2,1-3H3 |
| Smiles | CC1=CCC2C(C1C2(C)C)OC=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 Eucalyptus Grandis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698595 - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Microtheca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698595 - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Tereticornis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9698595